N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine

C14H21BrClN — CID 115324662

IUPACN-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine
SMILESCC(C)CCCCNCc1ccc(Cl)cc1Br
InChIInChI=1S/C14H21BrClN/c1-11(2)5-3-4-8-17-10-12-6-7-13(16)9-14(12)15/h6-7,9,11,17H,3-5,8,10H2,1-2H3
InChIKeyMHPNKGINHSMNGF-UHFFFAOYSA-N
MW318.69 g/mol
LogP5.02
Rot. Bonds7

About N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine

N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine (PubChem CID 115324662) has the molecular formula C14H21BrClN and a molecular weight of 318.69 g/mol. Its IUPAC name is N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine
PubChem CID115324662
Molecular FormulaC14H21BrClN
Molecular Weight318.69 g/mol
Exact Mass317.05
IUPAC NameN-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine
SMILESCC(C)CCCCNCc1ccc(Cl)cc1Br
InChIInChI=1S/C14H21BrClN/c1-11(2)5-3-4-8-17-10-12-6-7-13(16)9-14(12)15/h6-7,9,11,17H,3-5,8,10H2,1-2H3
InChIKeyMHPNKGINHSMNGF-UHFFFAOYSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.69
LogP ≤ 55.02
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

(2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol
CID 97357963
N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 114139769
6-[(2-bromo-4-chlorophenyl)methylamino]hexan-1-ol
CID 103924152
N-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115742344
N-[(2,5-dichlorophenyl)methyl]-4-methylpentan-1-amine
CID 65316170
N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine
CID 107815056
N-[(2-bromo-4-chlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81495683
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methylhexan-1-amine
CID 115325198
N-[(2-bromo-4-chlorophenyl)methyl]ethanamine
CID 81497013
N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine
CID 103604958
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine
CID 113287438
5-bromo-2-[(7-methyloctylamino)methyl]aniline
CID 107815766

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine?
The IUPAC name of N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine (CID 115324662) is N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine?
The canonical SMILES for N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine is CC(C)CCCCNCc1ccc(Cl)cc1Br.
What is the InChIKey of N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine?
The InChIKey is MHPNKGINHSMNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClN/c1-11(2)5-3-4-8-17-10-12-6-7-13(16)9-14(12)15/h6-7,9,11,17H,3-5,8,10H2,1-2H3.
What are the key properties of N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine?
N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine has a molecular weight of 318.69 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine is sourced from PubChem (CID 115324662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).