1-(3,5-dimethylphenyl)-6,6-dimethylheptan-2-amine

C17H29N — CID 114209940

IUPAC1-(3,5-dimethylphenyl)-6,6-dimethylheptan-2-amine
SMILESCc1cc(C)cc(CC(N)CCCC(C)(C)C)c1
InChIInChI=1S/C17H29N/c1-13-9-14(2)11-15(10-13)12-16(18)7-6-8-17(3,4)5/h9-11,16H,6-8,12,18H2,1-5H3
InChIKeyFYOOUUOZFMPIGR-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.39
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-6,6-dimethylheptan-2-amine

1-(3,5-dimethylphenyl)-6,6-dimethylheptan-2-amine (PubChem CID 114209940) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-6,6-dimethylheptan-2-amine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-6,6-dimethylheptan-2-amine
PubChem CID114209940
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name1-(3,5-dimethylphenyl)-6,6-dimethylheptan-2-amine
SMILESCc1cc(C)cc(CC(N)CCCC(C)(C)C)c1
InChIInChI=1S/C17H29N/c1-13-9-14(2)11-15(10-13)12-16(18)7-6-8-17(3,4)5/h9-11,16H,6-8,12,18H2,1-5H3
InChIKeyFYOOUUOZFMPIGR-UHFFFAOYSA-N
XLogP4.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-6,6-dimethylheptan-2-amine?
The IUPAC name of 1-(3,5-dimethylphenyl)-6,6-dimethylheptan-2-amine (CID 114209940) is 1-(3,5-dimethylphenyl)-6,6-dimethylheptan-2-amine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-6,6-dimethylheptan-2-amine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-6,6-dimethylheptan-2-amine is Cc1cc(C)cc(CC(N)CCCC(C)(C)C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-6,6-dimethylheptan-2-amine?
The InChIKey is FYOOUUOZFMPIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-13-9-14(2)11-15(10-13)12-16(18)7-6-8-17(3,4)5/h9-11,16H,6-8,12,18H2,1-5H3.
What are the key properties of 1-(3,5-dimethylphenyl)-6,6-dimethylheptan-2-amine?
1-(3,5-dimethylphenyl)-6,6-dimethylheptan-2-amine has a molecular weight of 247.43 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-6,6-dimethylheptan-2-amine is sourced from PubChem (CID 114209940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).