3-[(2,5-dimethylphenyl)methyl]heptan-3-amine

C16H27N — CID 65020366

IUPAC3-[(2,5-dimethylphenyl)methyl]heptan-3-amine
SMILESCCCCC(N)(CC)Cc1cc(C)ccc1C
InChIInChI=1S/C16H27N/c1-5-7-10-16(17,6-2)12-15-11-13(3)8-9-14(15)4/h8-9,11H,5-7,10,12,17H2,1-4H3
InChIKeyCKZVWVASEBAOKC-UHFFFAOYSA-N
MW233.40 g/mol
LogP4.14
Rot. Bonds6

About 3-[(2,5-dimethylphenyl)methyl]heptan-3-amine

3-[(2,5-dimethylphenyl)methyl]heptan-3-amine (PubChem CID 65020366) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methyl]heptan-3-amine.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methyl]heptan-3-amine
PubChem CID65020366
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name3-[(2,5-dimethylphenyl)methyl]heptan-3-amine
SMILESCCCCC(N)(CC)Cc1cc(C)ccc1C
InChIInChI=1S/C16H27N/c1-5-7-10-16(17,6-2)12-15-11-13(3)8-9-14(15)4/h8-9,11H,5-7,10,12,17H2,1-4H3
InChIKeyCKZVWVASEBAOKC-UHFFFAOYSA-N
XLogP4.14
TPSA26.02 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 ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methyl]heptan-3-amine?
The IUPAC name of 3-[(2,5-dimethylphenyl)methyl]heptan-3-amine (CID 65020366) is 3-[(2,5-dimethylphenyl)methyl]heptan-3-amine.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methyl]heptan-3-amine?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methyl]heptan-3-amine is CCCCC(N)(CC)Cc1cc(C)ccc1C.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methyl]heptan-3-amine?
The InChIKey is CKZVWVASEBAOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-5-7-10-16(17,6-2)12-15-11-13(3)8-9-14(15)4/h8-9,11H,5-7,10,12,17H2,1-4H3.
What are the key properties of 3-[(2,5-dimethylphenyl)methyl]heptan-3-amine?
3-[(2,5-dimethylphenyl)methyl]heptan-3-amine has a molecular weight of 233.40 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methyl]heptan-3-amine is sourced from PubChem (CID 65020366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).