1-bromo-N-[(2-chloro-4-methylphenyl)methyl]pentan-3-amine

C13H19BrClN — CID 106869904

IUPAC1-bromo-N-[(2-chloro-4-methylphenyl)methyl]pentan-3-amine
SMILESCCC(CCBr)NCc1ccc(C)cc1Cl
InChIInChI=1S/C13H19BrClN/c1-3-12(6-7-14)16-9-11-5-4-10(2)8-13(11)15/h4-5,8,12,16H,3,6-7,9H2,1-2H3
InChIKeyLOMOJXLZUNOXCY-UHFFFAOYSA-N
MW304.66 g/mol
LogP4.30
Rot. Bonds6

About 1-bromo-N-[(2-chloro-4-methylphenyl)methyl]pentan-3-amine

1-bromo-N-[(2-chloro-4-methylphenyl)methyl]pentan-3-amine (PubChem CID 106869904) has the molecular formula C13H19BrClN and a molecular weight of 304.66 g/mol. Its IUPAC name is 1-bromo-N-[(2-chloro-4-methylphenyl)methyl]pentan-3-amine.

Molecular Properties

Compound Name1-bromo-N-[(2-chloro-4-methylphenyl)methyl]pentan-3-amine
PubChem CID106869904
Molecular FormulaC13H19BrClN
Molecular Weight304.66 g/mol
Exact Mass303.04
IUPAC Name1-bromo-N-[(2-chloro-4-methylphenyl)methyl]pentan-3-amine
SMILESCCC(CCBr)NCc1ccc(C)cc1Cl
InChIInChI=1S/C13H19BrClN/c1-3-12(6-7-14)16-9-11-5-4-10(2)8-13(11)15/h4-5,8,12,16H,3,6-7,9H2,1-2H3
InChIKeyLOMOJXLZUNOXCY-UHFFFAOYSA-N
XLogP4.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106869920
1-(2-chloro-4-methylphenyl)butan-2-ylhydrazine
CID 106868414
N-[(2-chloro-4-methylphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 106862514
2-chloro-1-ethyl-4-methylbenzene;ethane
CID 143541856
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
(2-chloro-4-methylphenyl)methylhydrazine
CID 106860884
N-[(4-bromo-2-chlorophenyl)methyl]octan-4-amine
CID 114138050
N-[(2-chloro-4-methylphenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 106862491
3-chloro-4-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667113
1-(2-chloro-4-methylphenyl)-N-ethoxymethanamine
CID 106862753
4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol
CID 106862742
3-[(2,4-dichlorophenyl)methylamino]pentanenitrile
CID 62646740

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[(2-chloro-4-methylphenyl)methyl]pentan-3-amine?
The IUPAC name of 1-bromo-N-[(2-chloro-4-methylphenyl)methyl]pentan-3-amine (CID 106869904) is 1-bromo-N-[(2-chloro-4-methylphenyl)methyl]pentan-3-amine.
What is the SMILES notation for 1-bromo-N-[(2-chloro-4-methylphenyl)methyl]pentan-3-amine?
The canonical SMILES for 1-bromo-N-[(2-chloro-4-methylphenyl)methyl]pentan-3-amine is CCC(CCBr)NCc1ccc(C)cc1Cl.
What is the InChIKey of 1-bromo-N-[(2-chloro-4-methylphenyl)methyl]pentan-3-amine?
The InChIKey is LOMOJXLZUNOXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClN/c1-3-12(6-7-14)16-9-11-5-4-10(2)8-13(11)15/h4-5,8,12,16H,3,6-7,9H2,1-2H3.
What are the key properties of 1-bromo-N-[(2-chloro-4-methylphenyl)methyl]pentan-3-amine?
1-bromo-N-[(2-chloro-4-methylphenyl)methyl]pentan-3-amine has a molecular weight of 304.66 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[(2-chloro-4-methylphenyl)methyl]pentan-3-amine is sourced from PubChem (CID 106869904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).