N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine

C14H22BrN — CID 105401081

IUPACN-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(C)c(Br)c1
InChIInChI=1S/C14H22BrN/c1-3-4-5-6-9-16-11-13-8-7-12(2)14(15)10-13/h7-8,10,16H,3-6,9,11H2,1-2H3
InChIKeyJCUFNGUJZSNEOI-UHFFFAOYSA-N
MW284.24 g/mol
LogP4.43
Rot. Bonds7

About N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine

N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine (PubChem CID 105401081) has the molecular formula C14H22BrN and a molecular weight of 284.24 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine
PubChem CID105401081
Molecular FormulaC14H22BrN
Molecular Weight284.24 g/mol
Exact Mass283.09
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(C)c(Br)c1
InChIInChI=1S/C14H22BrN/c1-3-4-5-6-9-16-11-13-8-7-12(2)14(15)10-13/h7-8,10,16H,3-6,9,11H2,1-2H3
InChIKeyJCUFNGUJZSNEOI-UHFFFAOYSA-N
XLogP4.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 103880524
N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine
CID 81436257
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 113344570
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride
CID 17331169
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 113344574
N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405445
N-[(3-bromo-4-methylphenyl)methyl]hexan-2-amine
CID 105401470
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 17157671
N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 105401425

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine (CID 105401081) is N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine is CCCCCCNCc1ccc(C)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine?
The InChIKey is JCUFNGUJZSNEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN/c1-3-4-5-6-9-16-11-13-8-7-12(2)14(15)10-13/h7-8,10,16H,3-6,9,11H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine?
N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine has a molecular weight of 284.24 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine is sourced from PubChem (CID 105401081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).