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

C17H28BrN — CID 115845363

IUPAC1-(3-bromo-2-methylphenyl)-3-methyl-N-propylhexan-1-amine
SMILESCCCNC(CC(C)CCC)c1cccc(Br)c1C
InChIInChI=1S/C17H28BrN/c1-5-8-13(3)12-17(19-11-6-2)15-9-7-10-16(18)14(15)4/h7,9-10,13,17,19H,5-6,8,11-12H2,1-4H3
InChIKeyGLPDNKNIQDKOJX-UHFFFAOYSA-N
MW326.32 g/mol
LogP5.62
Rot. Bonds8

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

1-(3-bromo-2-methylphenyl)-3-methyl-N-propylhexan-1-amine (PubChem CID 115845363) has the molecular formula C17H28BrN and a molecular weight of 326.32 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-3-methyl-N-propylhexan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-3-methyl-N-propylhexan-1-amine
PubChem CID115845363
Molecular FormulaC17H28BrN
Molecular Weight326.32 g/mol
Exact Mass325.14
IUPAC Name1-(3-bromo-2-methylphenyl)-3-methyl-N-propylhexan-1-amine
SMILESCCCNC(CC(C)CCC)c1cccc(Br)c1C
InChIInChI=1S/C17H28BrN/c1-5-8-13(3)12-17(19-11-6-2)15-9-7-10-16(18)14(15)4/h7,9-10,13,17,19H,5-6,8,11-12H2,1-4H3
InChIKeyGLPDNKNIQDKOJX-UHFFFAOYSA-N
XLogP5.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.32
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine
CID 107952811
3-methyl-1-(2-methylphenyl)-N-propylhexan-1-amine
CID 63413299
1-(3-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine
CID 107893537
1-(2-bromophenyl)-N-ethyl-3-methylhexan-1-amine
CID 63417467
N-[1-(3-bromo-2-methylphenyl)-2-cyclobutylethyl]propan-1-amine
CID 115863525
1-(2,4-dimethylphenyl)-3-methyl-N-propylhexan-1-amine
CID 115845635
1-(2,6-dimethyl-3-pyridinyl)-3-methyl-N-propylhexan-1-amine
CID 105137878
1-(3-bromo-2-methylphenyl)-N-ethyl-4-methylpentan-1-amine
CID 115834241
1-(3-bromo-2-methylphenyl)-N-ethylpentan-1-amine
CID 115832741
N-[1-(3-bromo-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 115841512
3-methyl-1-(4-methylphenyl)-N-propylhexan-1-amine
CID 63412327
1-(2-chloro-3-methylphenyl)-3-methyl-N-propylpentan-1-amine
CID 115846420

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-3-methyl-N-propylhexan-1-amine?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-3-methyl-N-propylhexan-1-amine (CID 115845363) is 1-(3-bromo-2-methylphenyl)-3-methyl-N-propylhexan-1-amine.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-3-methyl-N-propylhexan-1-amine?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-3-methyl-N-propylhexan-1-amine is CCCNC(CC(C)CCC)c1cccc(Br)c1C.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-3-methyl-N-propylhexan-1-amine?
The InChIKey is GLPDNKNIQDKOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN/c1-5-8-13(3)12-17(19-11-6-2)15-9-7-10-16(18)14(15)4/h7,9-10,13,17,19H,5-6,8,11-12H2,1-4H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-3-methyl-N-propylhexan-1-amine?
1-(3-bromo-2-methylphenyl)-3-methyl-N-propylhexan-1-amine has a molecular weight of 326.32 g/mol, XLogP of 5.62, 8 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)-3-methyl-N-propylhexan-1-amine is sourced from PubChem (CID 115845363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).