1-[3-(2-methylpropyl)phenyl]hexan-3-amine

C16H27N — CID 116545725

IUPAC1-[3-(2-methylpropyl)phenyl]hexan-3-amine
SMILESCCCC(N)CCc1cccc(CC(C)C)c1
InChIInChI=1S/C16H27N/c1-4-6-16(17)10-9-14-7-5-8-15(12-14)11-13(2)3/h5,7-8,12-13,16H,4,6,9-11,17H2,1-3H3
InChIKeyVNAYJUORRJPOLW-UHFFFAOYSA-N
MW233.40 g/mol
LogP3.95
Rot. Bonds7

About 1-[3-(2-methylpropyl)phenyl]hexan-3-amine

1-[3-(2-methylpropyl)phenyl]hexan-3-amine (PubChem CID 116545725) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 1-[3-(2-methylpropyl)phenyl]hexan-3-amine.

Molecular Properties

Compound Name1-[3-(2-methylpropyl)phenyl]hexan-3-amine
PubChem CID116545725
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name1-[3-(2-methylpropyl)phenyl]hexan-3-amine
SMILESCCCC(N)CCc1cccc(CC(C)C)c1
InChIInChI=1S/C16H27N/c1-4-6-16(17)10-9-14-7-5-8-15(12-14)11-13(2)3/h5,7-8,12-13,16H,4,6,9-11,17H2,1-3H3
InChIKeyVNAYJUORRJPOLW-UHFFFAOYSA-N
XLogP3.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-1-phenylhexan-3-amine
CID 66612996
2-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-amine
CID 105050722
1-(3-methylbutyl)-3-(2-methylpropyl)benzene;1-(3-methylbutyl)-4-(2-methylpropyl)benzene
CID 158814859
1-[3-(trifluoromethoxy)phenyl]hexan-3-amine
CID 64505790
1,4-bis(3-methylphenyl)butan-2-amine
CID 62390102
1,3-bis(3-methylbutyl)benzene;ethane
CID 159024866
1-(3-bromophenyl)heptan-4-amine
CID 64504358
1-[3-(2-methylpropyl)phenyl]-3-phenylpropan-1-amine
CID 116544087
1-pyridin-3-ylhexan-3-amine
CID 64506028
ethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen
CID 142978471
ethane;1-ethyl-3-(3-methylbutyl)benzene
CID 143683822
(2S)-1-(3-methoxyphenyl)pentan-2-amine
CID 89063549

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropyl)phenyl]hexan-3-amine?
The IUPAC name of 1-[3-(2-methylpropyl)phenyl]hexan-3-amine (CID 116545725) is 1-[3-(2-methylpropyl)phenyl]hexan-3-amine.
What is the SMILES notation for 1-[3-(2-methylpropyl)phenyl]hexan-3-amine?
The canonical SMILES for 1-[3-(2-methylpropyl)phenyl]hexan-3-amine is CCCC(N)CCc1cccc(CC(C)C)c1.
What is the InChIKey of 1-[3-(2-methylpropyl)phenyl]hexan-3-amine?
The InChIKey is VNAYJUORRJPOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-4-6-16(17)10-9-14-7-5-8-15(12-14)11-13(2)3/h5,7-8,12-13,16H,4,6,9-11,17H2,1-3H3.
What are the key properties of 1-[3-(2-methylpropyl)phenyl]hexan-3-amine?
1-[3-(2-methylpropyl)phenyl]hexan-3-amine has a molecular weight of 233.40 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropyl)phenyl]hexan-3-amine is sourced from PubChem (CID 116545725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).