3-phenylpropan-1-amine;propane

C12H21N — CID 70273467

IUPAC3-phenylpropan-1-amine;propane
SMILESCCC.NCCCc1ccccc1
InChIInChI=1S/C9H13N.C3H8/c10-8-4-7-9-5-2-1-3-6-9;1-3-2/h1-3,5-6H,4,7-8,10H2;3H2,1-2H3
InChIKeyOXKBKVLKNZKOOW-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.99
Rot. Bonds3

About 3-phenylpropan-1-amine;propane

3-phenylpropan-1-amine;propane (PubChem CID 70273467) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 3-phenylpropan-1-amine;propane.

Molecular Properties

Compound Name3-phenylpropan-1-amine;propane
PubChem CID70273467
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name3-phenylpropan-1-amine;propane
SMILESCCC.NCCCc1ccccc1
InChIInChI=1S/C9H13N.C3H8/c10-8-4-7-9-5-2-1-3-6-9;1-3-2/h1-3,5-6H,4,7-8,10H2;3H2,1-2H3
InChIKeyOXKBKVLKNZKOOW-UHFFFAOYSA-N
XLogP2.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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4-phenylbutylbenzene
CID 141301927
N-ethyl-2-(4-fluorophenyl)ethanamine;3-phenylpropan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropan-1-amine;propane?
The IUPAC name of 3-phenylpropan-1-amine;propane (CID 70273467) is 3-phenylpropan-1-amine;propane.
What is the SMILES notation for 3-phenylpropan-1-amine;propane?
The canonical SMILES for 3-phenylpropan-1-amine;propane is CCC.NCCCc1ccccc1.
What is the InChIKey of 3-phenylpropan-1-amine;propane?
The InChIKey is OXKBKVLKNZKOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C3H8/c10-8-4-7-9-5-2-1-3-6-9;1-3-2/h1-3,5-6H,4,7-8,10H2;3H2,1-2H3.
What are the key properties of 3-phenylpropan-1-amine;propane?
3-phenylpropan-1-amine;propane has a molecular weight of 179.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropan-1-amine;propane is sourced from PubChem (CID 70273467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).