3-benzylpentan-3-amine

C12H19N — CID 18506351

IUPAC3-benzylpentan-3-amine
SMILESCCC(N)(CC)Cc1ccccc1
InChIInChI=1S/C12H19N/c1-3-12(13,4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10,13H2,1-2H3
InChIKeyZZUKQFJVCKOYSB-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.75
Rot. Bonds4

About 3-benzylpentan-3-amine

3-benzylpentan-3-amine (PubChem CID 18506351) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3-benzylpentan-3-amine.

Molecular Properties

Compound Name3-benzylpentan-3-amine
PubChem CID18506351
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3-benzylpentan-3-amine
SMILESCCC(N)(CC)Cc1ccccc1
InChIInChI=1S/C12H19N/c1-3-12(13,4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10,13H2,1-2H3
InChIKeyZZUKQFJVCKOYSB-UHFFFAOYSA-N
XLogP2.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-benzylpentan-3-amine?
The IUPAC name of 3-benzylpentan-3-amine (CID 18506351) is 3-benzylpentan-3-amine.
What is the SMILES notation for 3-benzylpentan-3-amine?
The canonical SMILES for 3-benzylpentan-3-amine is CCC(N)(CC)Cc1ccccc1.
What is the InChIKey of 3-benzylpentan-3-amine?
The InChIKey is ZZUKQFJVCKOYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-3-12(13,4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10,13H2,1-2H3.
What are the key properties of 3-benzylpentan-3-amine?
3-benzylpentan-3-amine has a molecular weight of 177.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylpentan-3-amine is sourced from PubChem (CID 18506351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).