1-(2,4-dimethylphenyl)-3,5,5-trimethylhexan-1-amine

C17H29N — CID 43138783

IUPAC1-(2,4-dimethylphenyl)-3,5,5-trimethylhexan-1-amine
SMILESCc1ccc(C(N)CC(C)CC(C)(C)C)c(C)c1
InChIInChI=1S/C17H29N/c1-12-7-8-15(14(3)9-12)16(18)10-13(2)11-17(4,5)6/h7-9,13,16H,10-11,18H2,1-6H3
InChIKeyQSPNHLQUXZBDEO-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.77
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-3,5,5-trimethylhexan-1-amine

1-(2,4-dimethylphenyl)-3,5,5-trimethylhexan-1-amine (PubChem CID 43138783) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3,5,5-trimethylhexan-1-amine.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3,5,5-trimethylhexan-1-amine
PubChem CID43138783
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name1-(2,4-dimethylphenyl)-3,5,5-trimethylhexan-1-amine
SMILESCc1ccc(C(N)CC(C)CC(C)(C)C)c(C)c1
InChIInChI=1S/C17H29N/c1-12-7-8-15(14(3)9-12)16(18)10-13(2)11-17(4,5)6/h7-9,13,16H,10-11,18H2,1-6H3
InChIKeyQSPNHLQUXZBDEO-UHFFFAOYSA-N
XLogP4.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-methoxy-2-methylphenyl)-3,5,5-trimethylhexan-1-amine
CID 43321087
1-(2,4-dimethylphenyl)-3-methylhexan-1-amine
CID 115845282
1-(2,3-difluoro-4-methylphenyl)-3,5,5-trimethylhexan-1-amine
CID 107516044
(1R)-1-(2,4-dimethylphenyl)-3,3,3-trifluoropropan-1-amine
CID 28500791
(1R)-1-(2,4-dimethylphenyl)propan-1-amine
CID 7176017
1-(2,4-dimethylphenyl)-3,3-dimethylbutan-1-ol
CID 61100605
1-(1-chloro-3,3-dimethylbutyl)-2,4-dimethylbenzene
CID 63430059
(1S)-1-(2,4-dimethylphenyl)-2-fluoroethanamine;hydrochloride
CID 171213137
(2S)-2-amino-2-(2,4-dimethylphenyl)ethanol
CID 42579716
1-(2-chloro-5-fluorophenyl)-3,5,5-trimethylhexan-1-amine
CID 105397495
4-(2,4-dimethylphenyl)pentan-2-amine
CID 64721851
(1S)-1-(2,4-dimethylphenyl)-2,2-dimethylpropan-1-amine
CID 28500813

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3,5,5-trimethylhexan-1-amine?
The IUPAC name of 1-(2,4-dimethylphenyl)-3,5,5-trimethylhexan-1-amine (CID 43138783) is 1-(2,4-dimethylphenyl)-3,5,5-trimethylhexan-1-amine.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3,5,5-trimethylhexan-1-amine?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3,5,5-trimethylhexan-1-amine is Cc1ccc(C(N)CC(C)CC(C)(C)C)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3,5,5-trimethylhexan-1-amine?
The InChIKey is QSPNHLQUXZBDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-12-7-8-15(14(3)9-12)16(18)10-13(2)11-17(4,5)6/h7-9,13,16H,10-11,18H2,1-6H3.
What are the key properties of 1-(2,4-dimethylphenyl)-3,5,5-trimethylhexan-1-amine?
1-(2,4-dimethylphenyl)-3,5,5-trimethylhexan-1-amine has a molecular weight of 247.43 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3,5,5-trimethylhexan-1-amine is sourced from PubChem (CID 43138783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).