2-bromo-N-(2-bromoethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine

C17H18Br2ClN — CID 141251658

IUPAC2-bromo-N-(2-bromoethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine
SMILESClc1ccc(C(c2ccccc2)N(CCBr)CCBr)cc1
InChIInChI=1S/C17H18Br2ClN/c18-10-12-21(13-11-19)17(14-4-2-1-3-5-14)15-6-8-16(20)9-7-15/h1-9,17H,10-13H2
InChIKeyHQYXLQSCDRNJBR-UHFFFAOYSA-N
MW431.60 g/mol
LogP5.52
Rot. Bonds7

About 2-bromo-N-(2-bromoethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine

2-bromo-N-(2-bromoethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine (PubChem CID 141251658) has the molecular formula C17H18Br2ClN and a molecular weight of 431.60 g/mol. Its IUPAC name is 2-bromo-N-(2-bromoethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine.

Molecular Properties

Compound Name2-bromo-N-(2-bromoethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine
PubChem CID141251658
Molecular FormulaC17H18Br2ClN
Molecular Weight431.60 g/mol
Exact Mass428.95
IUPAC Name2-bromo-N-(2-bromoethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine
SMILESClc1ccc(C(c2ccccc2)N(CCBr)CCBr)cc1
InChIInChI=1S/C17H18Br2ClN/c18-10-12-21(13-11-19)17(14-4-2-1-3-5-14)15-6-8-16(20)9-7-15/h1-9,17H,10-13H2
InChIKeyHQYXLQSCDRNJBR-UHFFFAOYSA-N
XLogP5.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Chlorcyclizine
CID 2710
Homochlorcyclizine
CID 3627
Chlorcyclizine Hydrochloride
CID 62413
Clocinizine
CID 5375618
Chlorcyclizine, (R)-
CID 688438
Homochlorcyclizine dihydrochloride
CID 656590
1-benzyl-4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazine
CID 10782419
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
CID 5393145
Chlorcyclizine, (S)-
CID 688437
1-(Bis(4-chlorophenyl)methyl)-4-methylpiperazine
CID 3065515
1-((4-Chlorophenyl)(phenyl)methyl)-4-methyl-1,4-diazepane--hydrogen chloride (1/1)
CID 6602662
4-(4-Chloro-phenyl)-1-(4-phenyl-butyl)-1,2,3,6-tetrahydro-pyridine
CID 18790204

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-bromoethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine?
The IUPAC name of 2-bromo-N-(2-bromoethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine (CID 141251658) is 2-bromo-N-(2-bromoethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine.
What is the SMILES notation for 2-bromo-N-(2-bromoethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine?
The canonical SMILES for 2-bromo-N-(2-bromoethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine is Clc1ccc(C(c2ccccc2)N(CCBr)CCBr)cc1.
What is the InChIKey of 2-bromo-N-(2-bromoethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine?
The InChIKey is HQYXLQSCDRNJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2ClN/c18-10-12-21(13-11-19)17(14-4-2-1-3-5-14)15-6-8-16(20)9-7-15/h1-9,17H,10-13H2.
What are the key properties of 2-bromo-N-(2-bromoethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine?
2-bromo-N-(2-bromoethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine has a molecular weight of 431.60 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-bromoethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine is sourced from PubChem (CID 141251658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).