N-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine

C16H17BrClN — CID 65026156

IUPACN-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine
SMILESClCC(Cc1ccccc1)NCc1ccccc1Br
InChIInChI=1S/C16H17BrClN/c17-16-9-5-4-8-14(16)12-19-15(11-18)10-13-6-2-1-3-7-13/h1-9,15,19H,10-12H2
InChIKeyJXWDVHOABJNEMO-UHFFFAOYSA-N
MW338.68 g/mol
LogP4.39
Rot. Bonds6

About N-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine

N-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine (PubChem CID 65026156) has the molecular formula C16H17BrClN and a molecular weight of 338.68 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine
PubChem CID65026156
Molecular FormulaC16H17BrClN
Molecular Weight338.68 g/mol
Exact Mass337.02
IUPAC NameN-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine
SMILESClCC(Cc1ccccc1)NCc1ccccc1Br
InChIInChI=1S/C16H17BrClN/c17-16-9-5-4-8-14(16)12-19-15(11-18)10-13-6-2-1-3-7-13/h1-9,15,19H,10-12H2
InChIKeyJXWDVHOABJNEMO-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.68
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-[(2-methoxyphenyl)methyl]-3-phenylpropan-2-amine
CID 65025474
N-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine
CID 65025817
N-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine
CID 65026043
N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-3-phenylpropan-2-amine
CID 79708953
[1-(2-bromophenyl)-3-phenylpropan-2-yl]hydrazine
CID 105195397
1-chloro-N-[(3-chlorophenyl)methyl]-3-phenylpropan-2-amine
CID 65025931
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 102610113
1-(2-bromophenyl)-3-phenyl-N-propylpropan-2-amine
CID 60817947
1-chloro-N-[(3-fluorophenyl)methyl]-3-phenylpropan-2-amine
CID 65025476
(2S)-2-[(2-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 6612703
1-chloro-3-phenyl-N-(3-phenylpropyl)propan-2-amine
CID 65025981
N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine?
The IUPAC name of N-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine (CID 65026156) is N-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine is ClCC(Cc1ccccc1)NCc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine?
The InChIKey is JXWDVHOABJNEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN/c17-16-9-5-4-8-14(16)12-19-15(11-18)10-13-6-2-1-3-7-13/h1-9,15,19H,10-12H2.
What are the key properties of N-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine?
N-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine has a molecular weight of 338.68 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine is sourced from PubChem (CID 65026156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).