3-N-propylbenzene-1,3-diamine

C9H14N2 — CID 12009373

IUPAC3-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(N)c1
InChIInChI=1S/C9H14N2/c1-2-6-11-9-5-3-4-8(10)7-9/h3-5,7,11H,2,6,10H2,1H3
InChIKeyVXISGCAONOYOFN-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.09
Rot. Bonds3

About 3-N-propylbenzene-1,3-diamine

3-N-propylbenzene-1,3-diamine (PubChem CID 12009373) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is 3-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-propylbenzene-1,3-diamine
PubChem CID12009373
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name3-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(N)c1
InChIInChI=1S/C9H14N2/c1-2-6-11-9-5-3-4-8(10)7-9/h3-5,7,11H,2,6,10H2,1H3
InChIKeyVXISGCAONOYOFN-UHFFFAOYSA-N
XLogP2.09
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-propylbenzene-1,3-diamine (CID 12009373) is 3-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-propylbenzene-1,3-diamine is CCCNc1cccc(N)c1.
What is the InChIKey of 3-N-propylbenzene-1,3-diamine?
The InChIKey is VXISGCAONOYOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-2-6-11-9-5-3-4-8(10)7-9/h3-5,7,11H,2,6,10H2,1H3.
What are the key properties of 3-N-propylbenzene-1,3-diamine?
3-N-propylbenzene-1,3-diamine has a molecular weight of 150.22 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 12009373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).