1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine

C13H17BrClNO — CID 115455659

IUPAC1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
SMILESCOc1ccc(CNCC2(CCl)CC2)cc1Br
InChIInChI=1S/C13H17BrClNO/c1-17-12-3-2-10(6-11(12)14)7-16-9-13(8-15)4-5-13/h2-3,6,16H,4-5,7-9H2,1H3
InChIKeyIDWHKKYBRCIEDG-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.57
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine

1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine (PubChem CID 115455659) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
PubChem CID115455659
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
SMILESCOc1ccc(CNCC2(CCl)CC2)cc1Br
InChIInChI=1S/C13H17BrClNO/c1-17-12-3-2-10(6-11(12)14)7-16-9-13(8-15)4-5-13/h2-3,6,16H,4-5,7-9H2,1H3
InChIKeyIDWHKKYBRCIEDG-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.57
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

N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 113313423
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol
CID 111436782
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(3,4-dimethylphenyl)methanamine
CID 115455557
N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
CID 65026221
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine
CID 60663332
1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 63932489
[1-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479405
N-[(3-bromo-4-methoxyphenyl)methyl]-1-ethylcyclobutan-1-amine
CID 115673745
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline
CID 115212471
N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615657
1-(5-chloro-2-methoxyphenyl)-N-[[1-(chloromethyl)cyclopentyl]methyl]methanamine
CID 113294642

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine (CID 115455659) is 1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine is COc1ccc(CNCC2(CCl)CC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine?
The InChIKey is IDWHKKYBRCIEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-17-12-3-2-10(6-11(12)14)7-16-9-13(8-15)4-5-13/h2-3,6,16H,4-5,7-9H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine?
1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine has a molecular weight of 318.64 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine is sourced from PubChem (CID 115455659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).