1-(bromomethyl)-4-phenylbenzene;2-chloropyridine;1-methyl-4-phenylbenzene;1-[(4-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine;piperazine;1-pyridin-2-ylpiperazine

C66H73BrClN9 — CID 159032248

IUPAC1-(bromomethyl)-4-phenylbenzene;2-chloropyridine;1-methyl-4-phenylbenzene;1-[(4-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine;piperazine;1-pyridin-2-ylpiperazine
SMILESBrCc1ccc(-c2ccccc2)cc1.C1CNCCN1.Cc1ccc(-c2ccccc2)cc1.Clc1ccccn1.c1ccc(-c2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1.c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C22H23N3.C13H11Br.C13H12.C9H13N3.C5H4ClN.C4H10N2/c1-2-6-20(7-3-1)21-11-9-19(10-12-21)18-24-14-16-25(17-15-24)22-8-4-5-13-23-22;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-2-4-11-9(3-1)12-7-5-10-6-8-12;6-5-3-1-2-4-7-5;1-2-6-4-3-5-1/h1-13H,14-18H2;1-9H,10H2;2-10H,1H3;1-4,10H,5-8H2;1-4H;5-6H,1-4H2
InChIKeyJVAJLYISXTTXKG-UHFFFAOYSA-N
MW1107.73 g/mol
LogP13.39
Rot. Bonds8

About 1-(bromomethyl)-4-phenylbenzene;2-chloropyridine;1-methyl-4-phenylbenzene;1-[(4-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine;piperazine;1-pyridin-2-ylpiperazine

1-(bromomethyl)-4-phenylbenzene;2-chloropyridine;1-methyl-4-phenylbenzene;1-[(4-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine;piperazine;1-pyridin-2-ylpiperazine (PubChem CID 159032248) has the molecular formula C66H73BrClN9 and a molecular weight of 1107.73 g/mol. Its IUPAC name is 1-(bromomethyl)-4-phenylbenzene;2-chloropyridine;1-methyl-4-phenylbenzene;1-[(4-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine;piperazine;1-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name1-(bromomethyl)-4-phenylbenzene;2-chloropyridine;1-methyl-4-phenylbenzene;1-[(4-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine;piperazine;1-pyridin-2-ylpiperazine
PubChem CID159032248
Molecular FormulaC66H73BrClN9
Molecular Weight1107.73 g/mol
Exact Mass1105.49
IUPAC Name1-(bromomethyl)-4-phenylbenzene;2-chloropyridine;1-methyl-4-phenylbenzene;1-[(4-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine;piperazine;1-pyridin-2-ylpiperazine
SMILESBrCc1ccc(-c2ccccc2)cc1.C1CNCCN1.Cc1ccc(-c2ccccc2)cc1.Clc1ccccn1.c1ccc(-c2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1.c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C22H23N3.C13H11Br.C13H12.C9H13N3.C5H4ClN.C4H10N2/c1-2-6-20(7-3-1)21-11-9-19(10-12-21)18-24-14-16-25(17-15-24)22-8-4-5-13-23-22;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-2-4-11-9(3-1)12-7-5-10-6-8-12;6-5-3-1-2-4-7-5;1-2-6-4-3-5-1/h1-13H,14-18H2;1-9H,10H2;2-10H,1H3;1-4,10H,5-8H2;1-4H;5-6H,1-4H2
InChIKeyJVAJLYISXTTXKG-UHFFFAOYSA-N
XLogP13.39
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.73
LogP ≤ 513.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(bromomethyl)-4-phenylbenzene;2-chloropyridine;1-methyl-4-phenylbenzene;1-[(4-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine;piperazine;1-pyridin-2-ylpiperazine with MolForge

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Related Compounds

(2R,3S)-N-[5-(3-chlorophenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67491819
N-propan-2-yl-4-[5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-6-pyridin-2-ylpyridin-2-amine
CID 68760501
1-N-[5-(4-chlorophenyl)-6-pyridin-4-yl-2-pyridinyl]-3-phenylpropane-1,2-diamine;1-N-(5-naphthalen-2-yl-6-pyridin-4-yl-2-pyridinyl)-3-phenylpropane-1,2-diamine
CID 70283302
N-[5-(3-chlorophenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 77302013
4-N-[5-chloro-4-[2-(2-methylpropylamino)-4-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;4-N-[5-chloro-4-[2-(pyridin-3-ylmethylamino)-4-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;4-N-[4-[2-(2-methylpropylamino)-4-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 88919450
(2R,3R)-N-[5-(3-chlorophenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 91617395
6-(5-chloro-3-pyridinyl)-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
CID 142575592
2,2-Bis[4-[[(5-chloro-2-pyridinyl)amino]methyl]phenyl]-4-propan-2-ylpiperazine-1-carbaldehyde;hydrochloride
CID 142778263
3-chloro-4-(1-chloro-2,6-naphthyridin-3-yl)-N-cyclohexylpyridin-2-amine;5-chloro-4-(1-chloro-2,6-naphthyridin-3-yl)-N-cyclohexylpyridin-2-amine
CID 145487748
(2R)-4-[(6-bromo-3-pyridinyl)methyl]-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperazine;5-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)pyridin-2-amine;5-[[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]-N-propan-2-ylpyridin-2-amine;2-methylpropan-1-amine;propan-2-amine
CID 157131729
2-Chloropyridine-3-carbonitrile;methane;1-methyl-3-phenylpiperazine;2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 157131789
6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;6-N-(4-cyclohexylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine
CID 157831095

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-phenylbenzene;2-chloropyridine;1-methyl-4-phenylbenzene;1-[(4-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine;piperazine;1-pyridin-2-ylpiperazine?
The IUPAC name of 1-(bromomethyl)-4-phenylbenzene;2-chloropyridine;1-methyl-4-phenylbenzene;1-[(4-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine;piperazine;1-pyridin-2-ylpiperazine (CID 159032248) is 1-(bromomethyl)-4-phenylbenzene;2-chloropyridine;1-methyl-4-phenylbenzene;1-[(4-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine;piperazine;1-pyridin-2-ylpiperazine.
What is the SMILES notation for 1-(bromomethyl)-4-phenylbenzene;2-chloropyridine;1-methyl-4-phenylbenzene;1-[(4-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine;piperazine;1-pyridin-2-ylpiperazine?
The canonical SMILES for 1-(bromomethyl)-4-phenylbenzene;2-chloropyridine;1-methyl-4-phenylbenzene;1-[(4-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine;piperazine;1-pyridin-2-ylpiperazine is BrCc1ccc(-c2ccccc2)cc1.C1CNCCN1.Cc1ccc(-c2ccccc2)cc1.Clc1ccccn1.c1ccc(-c2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1.c1ccc(N2CCNCC2)nc1.
What is the InChIKey of 1-(bromomethyl)-4-phenylbenzene;2-chloropyridine;1-methyl-4-phenylbenzene;1-[(4-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine;piperazine;1-pyridin-2-ylpiperazine?
The InChIKey is JVAJLYISXTTXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3.C13H11Br.C13H12.C9H13N3.C5H4ClN.C4H10N2/c1-2-6-20(7-3-1)21-11-9-19(10-12-21)18-24-14-16-25(17-15-24)22-8-4-5-13-23-22;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-2-4-11-9(3-1)12-7-5-10-6-8-12;6-5-3-1-2-4-7-5;1-2-6-4-3-5-1/h1-13H,14-18H2;1-9H,10H2;2-10H,1H3;1-4,10H,5-8H2;1-4H;5-6H,1-4H2.
What are the key properties of 1-(bromomethyl)-4-phenylbenzene;2-chloropyridine;1-methyl-4-phenylbenzene;1-[(4-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine;piperazine;1-pyridin-2-ylpiperazine?
1-(bromomethyl)-4-phenylbenzene;2-chloropyridine;1-methyl-4-phenylbenzene;1-[(4-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine;piperazine;1-pyridin-2-ylpiperazine has a molecular weight of 1107.73 g/mol, XLogP of 13.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-phenylbenzene;2-chloropyridine;1-methyl-4-phenylbenzene;1-[(4-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine;piperazine;1-pyridin-2-ylpiperazine is sourced from PubChem (CID 159032248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).