1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine

C16H26BrN — CID 107893537

IUPAC1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine
SMILESCCCNC(c1cccc(Br)c1C)C(C)CCC
InChIInChI=1S/C16H26BrN/c1-5-8-12(3)16(18-11-6-2)14-9-7-10-15(17)13(14)4/h7,9-10,12,16,18H,5-6,8,11H2,1-4H3
InChIKeyXRCIIKRUMVQKHI-UHFFFAOYSA-N
MW312.30 g/mol
LogP5.23
Rot. Bonds7

About 1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine

1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine (PubChem CID 107893537) has the molecular formula C16H26BrN and a molecular weight of 312.30 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine
PubChem CID107893537
Molecular FormulaC16H26BrN
Molecular Weight312.30 g/mol
Exact Mass311.12
IUPAC Name1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine
SMILESCCCNC(c1cccc(Br)c1C)C(C)CCC
InChIInChI=1S/C16H26BrN/c1-5-8-12(3)16(18-11-6-2)14-9-7-10-15(17)13(14)4/h7,9-10,12,16,18H,5-6,8,11H2,1-4H3
InChIKeyXRCIIKRUMVQKHI-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.30
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-2-methylphenyl)-3-methyl-N-propylhexan-1-amine
CID 115845363
1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine
CID 114013519
1-(2-bromo-4-methoxyphenyl)-2-methyl-N-propylpentan-1-amine
CID 54920126
1-(2-methoxy-3,4-dimethylphenyl)-2-methyl-N-propylpentan-1-amine
CID 103435219
1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 107897004
N-ethyl-1-(2-fluoro-3-methylphenyl)-2-methylpentan-1-amine
CID 114013619
2-methyl-1-(3-methyl-4-pyridinyl)-N-propylpentan-1-amine
CID 107896816
N-[(3-bromo-2-methylphenyl)-cyclohexylmethyl]propan-1-amine
CID 114981055
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 105399147
1-(2,6-dimethoxyphenyl)-2-methyl-N-propylpentan-1-amine
CID 105052111
1-(3-bromo-2-methylphenyl)-N-ethylpentan-1-amine
CID 115832741
1-(3-bromo-2-methylphenyl)-N-ethyl-4-methylpentan-1-amine
CID 115834241

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine (CID 107893537) is 1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine is CCCNC(c1cccc(Br)c1C)C(C)CCC.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine?
The InChIKey is XRCIIKRUMVQKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN/c1-5-8-12(3)16(18-11-6-2)14-9-7-10-15(17)13(14)4/h7,9-10,12,16,18H,5-6,8,11H2,1-4H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine?
1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine has a molecular weight of 312.30 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine is sourced from PubChem (CID 107893537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).