N-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine

C11H14BrCl2NO — CID 106180570

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine
SMILESCOCC(CCl)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C11H14BrCl2NO/c1-16-7-10(5-13)15-6-8-2-3-9(12)4-11(8)14/h2-4,10,15H,5-7H2,1H3
InChIKeyNWVTVZZNLLWDCA-UHFFFAOYSA-N
MW327.05 g/mol
LogP3.45
Rot. Bonds6

About N-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine

N-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine (PubChem CID 106180570) has the molecular formula C11H14BrCl2NO and a molecular weight of 327.05 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine
PubChem CID106180570
Molecular FormulaC11H14BrCl2NO
Molecular Weight327.05 g/mol
Exact Mass324.96
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine
SMILESCOCC(CCl)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C11H14BrCl2NO/c1-16-7-10(5-13)15-6-8-2-3-9(12)4-11(8)14/h2-4,10,15H,5-7H2,1H3
InChIKeyNWVTVZZNLLWDCA-UHFFFAOYSA-N
XLogP3.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.05
LogP ≤ 53.45
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

(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
CID 97357838
N-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine
CID 114138050
1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine
CID 106180822
3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol
CID 103793171
N-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine
CID 115651584
(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-3-methylbutan-1-ol
CID 114986509
1-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-3-methoxypropan-2-amine
CID 106181138
2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 106187364
1-(4-bromo-2-chlorophenyl)-5-methoxy-4-methyl-N-propylpentan-2-amine
CID 105181737
[1-(4-bromo-2-chlorophenyl)-4-methoxybutan-2-yl]hydrazine
CID 105206418
N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65049646
N-[(4-bromo-2-chlorophenyl)methyl]-3-methoxycyclobutan-1-amine
CID 104588029

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine (CID 106180570) is N-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine is COCC(CCl)NCc1ccc(Br)cc1Cl.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine?
The InChIKey is NWVTVZZNLLWDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrCl2NO/c1-16-7-10(5-13)15-6-8-2-3-9(12)4-11(8)14/h2-4,10,15H,5-7H2,1H3.
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine?
N-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine has a molecular weight of 327.05 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine is sourced from PubChem (CID 106180570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).