N-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine

C12H17BrClNO — CID 83186503

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine
SMILESCOc1ccc(Br)c(CNC(C)CCCl)c1
InChIInChI=1S/C12H17BrClNO/c1-9(5-6-14)15-8-10-7-11(16-2)3-4-12(10)13/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyNTZGXYLZLNYRQP-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.56
Rot. Bonds6

About N-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine

N-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine (PubChem CID 83186503) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine
PubChem CID83186503
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine
SMILESCOc1ccc(Br)c(CNC(C)CCCl)c1
InChIInChI=1S/C12H17BrClNO/c1-9(5-6-14)15-8-10-7-11(16-2)3-4-12(10)13/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyNTZGXYLZLNYRQP-UHFFFAOYSA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 53.56
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

6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid
CID 65322752
2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine
CID 65324217
N-[(2-bromo-5-methoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271187
methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate
CID 65323693
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chlorobutan-1-amine
CID 65327129
N-[(2-bromo-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 65323834
(1R)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81400902
N-[(2-bromo-5-methoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 65323547
(1R)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81355551
N-[(2-bromo-5-methoxyphenyl)methyl]octan-4-amine
CID 106023506
(1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81354425
1-(2-bromo-5-methoxyphenyl)-N-ethylpropan-2-amine
CID 65325217

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine (CID 83186503) is N-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine is COc1ccc(Br)c(CNC(C)CCCl)c1.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine?
The InChIKey is NTZGXYLZLNYRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-9(5-6-14)15-8-10-7-11(16-2)3-4-12(10)13/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine?
N-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine has a molecular weight of 306.63 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methyl]-4-chlorobutan-2-amine is sourced from PubChem (CID 83186503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).