N-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine

C17H19BrClNO — CID 65025817

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine
SMILESCOc1ccc(Br)cc1CNC(CCl)Cc1ccccc1
InChIInChI=1S/C17H19BrClNO/c1-21-17-8-7-15(18)10-14(17)12-20-16(11-19)9-13-5-3-2-4-6-13/h2-8,10,16,20H,9,11-12H2,1H3
InChIKeyBOPPLXUOGGEGGY-UHFFFAOYSA-N
MW368.70 g/mol
LogP4.40
Rot. Bonds7

About N-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine

N-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine (PubChem CID 65025817) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine
PubChem CID65025817
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine
SMILESCOc1ccc(Br)cc1CNC(CCl)Cc1ccccc1
InChIInChI=1S/C17H19BrClNO/c1-21-17-8-7-15(18)10-14(17)12-20-16(11-19)9-13-5-3-2-4-6-13/h2-8,10,16,20H,9,11-12H2,1H3
InChIKeyBOPPLXUOGGEGGY-UHFFFAOYSA-N
XLogP4.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.70
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene
CID 66034057
1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-phenylpropan-2-amine
CID 65025532
2-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 63261455
N-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine
CID 65026156
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 43217091
N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 43088568
2-[(5-bromo-2-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 103793106
4-bromo-2-(3-chloro-2-methylpropyl)-1-methoxybenzene
CID 66033395
4-[(2,5-dimethoxyphenyl)methylamino]-5-phenylpentanoic acid
CID 120511984
4-[(5-fluoro-2-methoxyphenyl)methylamino]-5-phenylpentanoic acid
CID 122045765
2-[(5-bromo-2-methoxyphenyl)methylamino]propan-1-ol
CID 43499460

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine (CID 65025817) is N-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine is COc1ccc(Br)cc1CNC(CCl)Cc1ccccc1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine?
The InChIKey is BOPPLXUOGGEGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-21-17-8-7-15(18)10-14(17)12-20-16(11-19)9-13-5-3-2-4-6-13/h2-8,10,16,20H,9,11-12H2,1H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine?
N-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine has a molecular weight of 368.70 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine is sourced from PubChem (CID 65025817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).