1-(3,4-dimethylphenyl)-4,6,6-trimethylheptan-2-amine

C18H31N — CID 115816480

IUPAC1-(3,4-dimethylphenyl)-4,6,6-trimethylheptan-2-amine
SMILESCc1ccc(CC(N)CC(C)CC(C)(C)C)cc1C
InChIInChI=1S/C18H31N/c1-13(12-18(4,5)6)9-17(19)11-16-8-7-14(2)15(3)10-16/h7-8,10,13,17H,9,11-12,19H2,1-6H3
InChIKeySLFATKHTPKXVJY-UHFFFAOYSA-N
MW261.45 g/mol
LogP4.64
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-4,6,6-trimethylheptan-2-amine

1-(3,4-dimethylphenyl)-4,6,6-trimethylheptan-2-amine (PubChem CID 115816480) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4,6,6-trimethylheptan-2-amine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4,6,6-trimethylheptan-2-amine
PubChem CID115816480
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name1-(3,4-dimethylphenyl)-4,6,6-trimethylheptan-2-amine
SMILESCc1ccc(CC(N)CC(C)CC(C)(C)C)cc1C
InChIInChI=1S/C18H31N/c1-13(12-18(4,5)6)9-17(19)11-16-8-7-14(2)15(3)10-16/h7-8,10,13,17H,9,11-12,19H2,1-6H3
InChIKeySLFATKHTPKXVJY-UHFFFAOYSA-N
XLogP4.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-4,6,6-trimethylheptan-2-amine
CID 115817712
1-(5-fluoro-2-methylphenyl)-4,6,6-trimethylheptan-2-amine
CID 105377488
4,6,6-trimethyl-1-(4-propan-2-ylphenyl)heptan-2-amine
CID 115844097
1-(3,4-dimethylphenyl)-3-propan-2-ylsulfanylpropan-2-amine
CID 65131827
4-(2-amino-4-methylpentyl)-2-methylphenol
CID 178163187
1-(2,6-difluorophenyl)-4,6,6-trimethylheptan-2-amine
CID 105055601
1,2-dimethyl-4-(2-methylpropyl)benzene;methane
CID 143912284
4-(2,2-dimethylpropyl)-1,2-dimethylbenzene;ethane
CID 157353786
1-(3,4-dimethylphenyl)-3-methoxy-3-methylbutan-2-amine
CID 79198122
1-(3-bromo-4-methoxyphenyl)-3-(3,4-dimethylphenyl)propan-2-amine
CID 62899973
1,3-bis(3,4-dimethylphenyl)propan-2-ylhydrazine
CID 105215161
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4,6,6-trimethylheptan-2-amine?
The IUPAC name of 1-(3,4-dimethylphenyl)-4,6,6-trimethylheptan-2-amine (CID 115816480) is 1-(3,4-dimethylphenyl)-4,6,6-trimethylheptan-2-amine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4,6,6-trimethylheptan-2-amine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4,6,6-trimethylheptan-2-amine is Cc1ccc(CC(N)CC(C)CC(C)(C)C)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4,6,6-trimethylheptan-2-amine?
The InChIKey is SLFATKHTPKXVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-13(12-18(4,5)6)9-17(19)11-16-8-7-14(2)15(3)10-16/h7-8,10,13,17H,9,11-12,19H2,1-6H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4,6,6-trimethylheptan-2-amine?
1-(3,4-dimethylphenyl)-4,6,6-trimethylheptan-2-amine has a molecular weight of 261.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4,6,6-trimethylheptan-2-amine is sourced from PubChem (CID 115816480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).