1-(3,5-dimethylphenyl)-3-methyl-N-propylbutan-2-amine

C16H27N — CID 61028769

IUPAC1-(3,5-dimethylphenyl)-3-methyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1cc(C)cc(C)c1)C(C)C
InChIInChI=1S/C16H27N/c1-6-7-17-16(12(2)3)11-15-9-13(4)8-14(5)10-15/h8-10,12,16-17H,6-7,11H2,1-5H3
InChIKeyIBWHRPHBVUFNIP-UHFFFAOYSA-N
MW233.40 g/mol
LogP3.87
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-3-methyl-N-propylbutan-2-amine

1-(3,5-dimethylphenyl)-3-methyl-N-propylbutan-2-amine (PubChem CID 61028769) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-methyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-methyl-N-propylbutan-2-amine
PubChem CID61028769
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name1-(3,5-dimethylphenyl)-3-methyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1cc(C)cc(C)c1)C(C)C
InChIInChI=1S/C16H27N/c1-6-7-17-16(12(2)3)11-15-9-13(4)8-14(5)10-15/h8-10,12,16-17H,6-7,11H2,1-5H3
InChIKeyIBWHRPHBVUFNIP-UHFFFAOYSA-N
XLogP3.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 53.87
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)-3-methyl-N-propylbutan-2-amine?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-methyl-N-propylbutan-2-amine (CID 61028769) is 1-(3,5-dimethylphenyl)-3-methyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-methyl-N-propylbutan-2-amine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-methyl-N-propylbutan-2-amine is CCCNC(Cc1cc(C)cc(C)c1)C(C)C.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-methyl-N-propylbutan-2-amine?
The InChIKey is IBWHRPHBVUFNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-6-7-17-16(12(2)3)11-15-9-13(4)8-14(5)10-15/h8-10,12,16-17H,6-7,11H2,1-5H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-methyl-N-propylbutan-2-amine?
1-(3,5-dimethylphenyl)-3-methyl-N-propylbutan-2-amine has a molecular weight of 233.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-methyl-N-propylbutan-2-amine is sourced from PubChem (CID 61028769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).