(1S)-1-(3-bromophenyl)ethanamine;1-bromo-3-propan-2-ylbenzene;dichloromethane;(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethanamine;1-methyl-4-(3-propan-2-ylphenyl)piperazine

C45H66Br2Cl2N6 — CID 160866373

IUPAC(1S)-1-(3-bromophenyl)ethanamine;1-bromo-3-propan-2-ylbenzene;dichloromethane;(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethanamine;1-methyl-4-(3-propan-2-ylphenyl)piperazine
SMILESCC(C)c1cccc(Br)c1.CC(C)c1cccc(N2CCN(C)CC2)c1.C[C@H](N)c1cccc(Br)c1.C[C@H](N)c1cccc(N2CCN(C)CC2)c1.ClCCl
InChIInChI=1S/C14H22N2.C13H21N3.C9H11Br.C8H10BrN.CH2Cl2/c1-12(2)13-5-4-6-14(11-13)16-9-7-15(3)8-10-16;1-11(14)12-4-3-5-13(10-12)16-8-6-15(2)7-9-16;1-7(2)8-4-3-5-9(10)6-8;1-6(10)7-3-2-4-8(9)5-7;2-1-3/h4-6,11-12H,7-10H2,1-3H3;3-5,10-11H,6-9,14H2,1-2H3;3-7H,1-2H3;2-6H,10H2,1H3;1H2/t;11-;;6-;/m.0.0./s1
InChIKeySLEAPEYDDKLGFT-BKQQCRNMSA-N
MW921.78 g/mol
LogP11.48
Rot. Bonds6

About (1S)-1-(3-bromophenyl)ethanamine;1-bromo-3-propan-2-ylbenzene;dichloromethane;(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethanamine;1-methyl-4-(3-propan-2-ylphenyl)piperazine

(1S)-1-(3-bromophenyl)ethanamine;1-bromo-3-propan-2-ylbenzene;dichloromethane;(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethanamine;1-methyl-4-(3-propan-2-ylphenyl)piperazine (PubChem CID 160866373) has the molecular formula C45H66Br2Cl2N6 and a molecular weight of 921.78 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)ethanamine;1-bromo-3-propan-2-ylbenzene;dichloromethane;(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethanamine;1-methyl-4-(3-propan-2-ylphenyl)piperazine.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)ethanamine;1-bromo-3-propan-2-ylbenzene;dichloromethane;(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethanamine;1-methyl-4-(3-propan-2-ylphenyl)piperazine
PubChem CID160866373
Molecular FormulaC45H66Br2Cl2N6
Molecular Weight921.78 g/mol
Exact Mass918.31
IUPAC Name(1S)-1-(3-bromophenyl)ethanamine;1-bromo-3-propan-2-ylbenzene;dichloromethane;(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethanamine;1-methyl-4-(3-propan-2-ylphenyl)piperazine
SMILESCC(C)c1cccc(Br)c1.CC(C)c1cccc(N2CCN(C)CC2)c1.C[C@H](N)c1cccc(Br)c1.C[C@H](N)c1cccc(N2CCN(C)CC2)c1.ClCCl
InChIInChI=1S/C14H22N2.C13H21N3.C9H11Br.C8H10BrN.CH2Cl2/c1-12(2)13-5-4-6-14(11-13)16-9-7-15(3)8-10-16;1-11(14)12-4-3-5-13(10-12)16-8-6-15(2)7-9-16;1-7(2)8-4-3-5-9(10)6-8;1-6(10)7-3-2-4-8(9)5-7;2-1-3/h4-6,11-12H,7-10H2,1-3H3;3-5,10-11H,6-9,14H2,1-2H3;3-7H,1-2H3;2-6H,10H2,1H3;1H2/t;11-;;6-;/m.0.0./s1
InChIKeySLEAPEYDDKLGFT-BKQQCRNMSA-N
XLogP11.48
TPSA65.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.78
LogP ≤ 511.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S)-1-(3-bromophenyl)ethanamine;1-bromo-3-propan-2-ylbenzene;dichloromethane;(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethanamine;1-methyl-4-(3-propan-2-ylphenyl)piperazine with MolForge

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Related Compounds

1-(3-bromophenyl)ethanamine;ethane
CID 142874111
1-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)propan-2-amine
CID 55019574
1-(3-propan-2-ylphenyl)ethanamine
CID 63886929
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 78935877
1-(3-propan-2-ylphenyl)pyrrolidin-3-one
CID 43314859
(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride
CID 67403541
4,4-dimethyl-1-(3-propan-2-ylphenyl)piperidine
CID 165121154
1-[3-(3-ethylazetidin-1-yl)phenyl]ethanamine
CID 79677718
N-[(1R)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide
CID 175743962
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 62910177
1-[3-[(1R)-1-aminoethyl]phenyl]azetidin-3-ol
CID 155687266
methyl 2-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]acetate
CID 117415412

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)ethanamine;1-bromo-3-propan-2-ylbenzene;dichloromethane;(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethanamine;1-methyl-4-(3-propan-2-ylphenyl)piperazine?
The IUPAC name of (1S)-1-(3-bromophenyl)ethanamine;1-bromo-3-propan-2-ylbenzene;dichloromethane;(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethanamine;1-methyl-4-(3-propan-2-ylphenyl)piperazine (CID 160866373) is (1S)-1-(3-bromophenyl)ethanamine;1-bromo-3-propan-2-ylbenzene;dichloromethane;(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethanamine;1-methyl-4-(3-propan-2-ylphenyl)piperazine.
What is the SMILES notation for (1S)-1-(3-bromophenyl)ethanamine;1-bromo-3-propan-2-ylbenzene;dichloromethane;(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethanamine;1-methyl-4-(3-propan-2-ylphenyl)piperazine?
The canonical SMILES for (1S)-1-(3-bromophenyl)ethanamine;1-bromo-3-propan-2-ylbenzene;dichloromethane;(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethanamine;1-methyl-4-(3-propan-2-ylphenyl)piperazine is CC(C)c1cccc(Br)c1.CC(C)c1cccc(N2CCN(C)CC2)c1.C[C@H](N)c1cccc(Br)c1.C[C@H](N)c1cccc(N2CCN(C)CC2)c1.ClCCl.
What is the InChIKey of (1S)-1-(3-bromophenyl)ethanamine;1-bromo-3-propan-2-ylbenzene;dichloromethane;(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethanamine;1-methyl-4-(3-propan-2-ylphenyl)piperazine?
The InChIKey is SLEAPEYDDKLGFT-BKQQCRNMSA-N. The full InChI is InChI=1S/C14H22N2.C13H21N3.C9H11Br.C8H10BrN.CH2Cl2/c1-12(2)13-5-4-6-14(11-13)16-9-7-15(3)8-10-16;1-11(14)12-4-3-5-13(10-12)16-8-6-15(2)7-9-16;1-7(2)8-4-3-5-9(10)6-8;1-6(10)7-3-2-4-8(9)5-7;2-1-3/h4-6,11-12H,7-10H2,1-3H3;3-5,10-11H,6-9,14H2,1-2H3;3-7H,1-2H3;2-6H,10H2,1H3;1H2/t;11-;;6-;/m.0.0./s1.
What are the key properties of (1S)-1-(3-bromophenyl)ethanamine;1-bromo-3-propan-2-ylbenzene;dichloromethane;(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethanamine;1-methyl-4-(3-propan-2-ylphenyl)piperazine?
(1S)-1-(3-bromophenyl)ethanamine;1-bromo-3-propan-2-ylbenzene;dichloromethane;(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethanamine;1-methyl-4-(3-propan-2-ylphenyl)piperazine has a molecular weight of 921.78 g/mol, XLogP of 11.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)ethanamine;1-bromo-3-propan-2-ylbenzene;dichloromethane;(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethanamine;1-methyl-4-(3-propan-2-ylphenyl)piperazine is sourced from PubChem (CID 160866373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).