N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine

C11H15BrClNO — CID 60663332

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine
SMILESCOc1ccc(CNCCCCl)cc1Br
InChIInChI=1S/C11H15BrClNO/c1-15-11-4-3-9(7-10(11)12)8-14-6-2-5-13/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyBEHLKRXKJFJNCW-UHFFFAOYSA-N
MW292.60 g/mol
LogP3.18
Rot. Bonds6

About N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine

N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine (PubChem CID 60663332) has the molecular formula C11H15BrClNO and a molecular weight of 292.60 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine
PubChem CID60663332
Molecular FormulaC11H15BrClNO
Molecular Weight292.60 g/mol
Exact Mass291.00
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine
SMILESCOc1ccc(CNCCCCl)cc1Br
InChIInChI=1S/C11H15BrClNO/c1-15-11-4-3-9(7-10(11)12)8-14-6-2-5-13/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyBEHLKRXKJFJNCW-UHFFFAOYSA-N
XLogP3.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.60
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
CID 65026221
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 113410172
N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine
CID 106153556
5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol
CID 29223834
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820
N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 113429904
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline
CID 115212471
1-(3-bromo-4-methoxyphenyl)-N-[(2,4-dichlorophenyl)methyl]methanamine
CID 55378408
1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
CID 115455659
N-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 78804313
N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615657

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine (CID 60663332) is N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine is COc1ccc(CNCCCCl)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine?
The InChIKey is BEHLKRXKJFJNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNO/c1-15-11-4-3-9(7-10(11)12)8-14-6-2-5-13/h3-4,7,14H,2,5-6,8H2,1H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine?
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine has a molecular weight of 292.60 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine is sourced from PubChem (CID 60663332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).