N-[(3-bromophenyl)methyl]-5-chloro-4-methylpentan-1-amine

C13H19BrClN — CID 106153014

IUPACN-[(3-bromophenyl)methyl]-5-chloro-4-methylpentan-1-amine
SMILESCC(CCl)CCCNCc1cccc(Br)c1
InChIInChI=1S/C13H19BrClN/c1-11(9-15)4-3-7-16-10-12-5-2-6-13(14)8-12/h2,5-6,8,11,16H,3-4,7,9-10H2,1H3
InChIKeyYIUOLUWCZBMUCQ-UHFFFAOYSA-N
MW304.66 g/mol
LogP4.19
Rot. Bonds7

About N-[(3-bromophenyl)methyl]-5-chloro-4-methylpentan-1-amine

N-[(3-bromophenyl)methyl]-5-chloro-4-methylpentan-1-amine (PubChem CID 106153014) has the molecular formula C13H19BrClN and a molecular weight of 304.66 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-5-chloro-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-5-chloro-4-methylpentan-1-amine
PubChem CID106153014
Molecular FormulaC13H19BrClN
Molecular Weight304.66 g/mol
Exact Mass303.04
IUPAC NameN-[(3-bromophenyl)methyl]-5-chloro-4-methylpentan-1-amine
SMILESCC(CCl)CCCNCc1cccc(Br)c1
InChIInChI=1S/C13H19BrClN/c1-11(9-15)4-3-7-16-10-12-5-2-6-13(14)8-12/h2,5-6,8,11,16H,3-4,7,9-10H2,1H3
InChIKeyYIUOLUWCZBMUCQ-UHFFFAOYSA-N
XLogP4.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol
CID 103859555
N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine
CID 106153556
N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201979
N-[(3-bromophenyl)methyl]-2-chloropropan-1-amine
CID 65024298
N-[(3-bromophenyl)methyl]-2-methylbutan-1-amine
CID 61400861
3-bromo-N-(5-chloro-4-methylpentyl)benzamide
CID 106157091
N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923082
N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine
CID 103033220
5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211575
N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215009
N-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353947
4-[(3-bromophenyl)methylamino]butanoic acid
CID 18072613

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-5-chloro-4-methylpentan-1-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-5-chloro-4-methylpentan-1-amine (CID 106153014) is N-[(3-bromophenyl)methyl]-5-chloro-4-methylpentan-1-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-5-chloro-4-methylpentan-1-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-5-chloro-4-methylpentan-1-amine is CC(CCl)CCCNCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-5-chloro-4-methylpentan-1-amine?
The InChIKey is YIUOLUWCZBMUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClN/c1-11(9-15)4-3-7-16-10-12-5-2-6-13(14)8-12/h2,5-6,8,11,16H,3-4,7,9-10H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-5-chloro-4-methylpentan-1-amine?
N-[(3-bromophenyl)methyl]-5-chloro-4-methylpentan-1-amine has a molecular weight of 304.66 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-5-chloro-4-methylpentan-1-amine is sourced from PubChem (CID 106153014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).