1-bromo-4-(chloromethyl)benzene;1-[(4-bromophenyl)methyl]-3-phenylpiperazine;2-phenylpiperazine

C34H39Br2ClN4 — CID 158567577

IUPAC1-bromo-4-(chloromethyl)benzene;1-[(4-bromophenyl)methyl]-3-phenylpiperazine;2-phenylpiperazine
SMILESBrc1ccc(CN2CCNC(c3ccccc3)C2)cc1.ClCc1ccc(Br)cc1.c1ccc(C2CNCCN2)cc1
InChIInChI=1S/C17H19BrN2.C10H14N2.C7H6BrCl/c18-16-8-6-14(7-9-16)12-20-11-10-19-17(13-20)15-4-2-1-3-5-15;1-2-4-9(5-3-1)10-8-11-6-7-12-10;8-7-3-1-6(5-9)2-4-7/h1-9,17,19H,10-13H2;1-5,10-12H,6-8H2;1-4H,5H2
InChIKeyHRRCZVBUCUKVJP-UHFFFAOYSA-N
MW698.98 g/mol
LogP7.70
Rot. Bonds5

About 1-bromo-4-(chloromethyl)benzene;1-[(4-bromophenyl)methyl]-3-phenylpiperazine;2-phenylpiperazine

1-bromo-4-(chloromethyl)benzene;1-[(4-bromophenyl)methyl]-3-phenylpiperazine;2-phenylpiperazine (PubChem CID 158567577) has the molecular formula C34H39Br2ClN4 and a molecular weight of 698.98 g/mol. Its IUPAC name is 1-bromo-4-(chloromethyl)benzene;1-[(4-bromophenyl)methyl]-3-phenylpiperazine;2-phenylpiperazine.

Molecular Properties

Compound Name1-bromo-4-(chloromethyl)benzene;1-[(4-bromophenyl)methyl]-3-phenylpiperazine;2-phenylpiperazine
PubChem CID158567577
Molecular FormulaC34H39Br2ClN4
Molecular Weight698.98 g/mol
Exact Mass696.12
IUPAC Name1-bromo-4-(chloromethyl)benzene;1-[(4-bromophenyl)methyl]-3-phenylpiperazine;2-phenylpiperazine
SMILESBrc1ccc(CN2CCNC(c3ccccc3)C2)cc1.ClCc1ccc(Br)cc1.c1ccc(C2CNCCN2)cc1
InChIInChI=1S/C17H19BrN2.C10H14N2.C7H6BrCl/c18-16-8-6-14(7-9-16)12-20-11-10-19-17(13-20)15-4-2-1-3-5-15;1-2-4-9(5-3-1)10-8-11-6-7-12-10;8-7-3-1-6(5-9)2-4-7/h1-9,17,19H,10-13H2;1-5,10-12H,6-8H2;1-4H,5H2
InChIKeyHRRCZVBUCUKVJP-UHFFFAOYSA-N
XLogP7.70
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.98
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(chloromethyl)benzene;1-[(4-bromophenyl)methyl]-3-phenylpiperazine;2-phenylpiperazine?
The IUPAC name of 1-bromo-4-(chloromethyl)benzene;1-[(4-bromophenyl)methyl]-3-phenylpiperazine;2-phenylpiperazine (CID 158567577) is 1-bromo-4-(chloromethyl)benzene;1-[(4-bromophenyl)methyl]-3-phenylpiperazine;2-phenylpiperazine.
What is the SMILES notation for 1-bromo-4-(chloromethyl)benzene;1-[(4-bromophenyl)methyl]-3-phenylpiperazine;2-phenylpiperazine?
The canonical SMILES for 1-bromo-4-(chloromethyl)benzene;1-[(4-bromophenyl)methyl]-3-phenylpiperazine;2-phenylpiperazine is Brc1ccc(CN2CCNC(c3ccccc3)C2)cc1.ClCc1ccc(Br)cc1.c1ccc(C2CNCCN2)cc1.
What is the InChIKey of 1-bromo-4-(chloromethyl)benzene;1-[(4-bromophenyl)methyl]-3-phenylpiperazine;2-phenylpiperazine?
The InChIKey is HRRCZVBUCUKVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2.C10H14N2.C7H6BrCl/c18-16-8-6-14(7-9-16)12-20-11-10-19-17(13-20)15-4-2-1-3-5-15;1-2-4-9(5-3-1)10-8-11-6-7-12-10;8-7-3-1-6(5-9)2-4-7/h1-9,17,19H,10-13H2;1-5,10-12H,6-8H2;1-4H,5H2.
What are the key properties of 1-bromo-4-(chloromethyl)benzene;1-[(4-bromophenyl)methyl]-3-phenylpiperazine;2-phenylpiperazine?
1-bromo-4-(chloromethyl)benzene;1-[(4-bromophenyl)methyl]-3-phenylpiperazine;2-phenylpiperazine has a molecular weight of 698.98 g/mol, XLogP of 7.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(chloromethyl)benzene;1-[(4-bromophenyl)methyl]-3-phenylpiperazine;2-phenylpiperazine is sourced from PubChem (CID 158567577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).