1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine

C12H21N3 — CID 62910379

IUPAC1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine
SMILESCc1ccc(NCCCN(C)C)cc1N
InChIInChI=1S/C12H21N3/c1-10-5-6-11(9-12(10)13)14-7-4-8-15(2)3/h5-6,9,14H,4,7-8,13H2,1-3H3
InChIKeyJLURMJZTQUXGHP-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.94
Rot. Bonds5

About 1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine

1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine (PubChem CID 62910379) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine
PubChem CID62910379
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine
SMILESCc1ccc(NCCCN(C)C)cc1N
InChIInChI=1S/C12H21N3/c1-10-5-6-11(9-12(10)13)14-7-4-8-15(2)3/h5-6,9,14H,4,7-8,13H2,1-3H3
InChIKeyJLURMJZTQUXGHP-UHFFFAOYSA-N
XLogP1.94
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine?
The IUPAC name of 1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine (CID 62910379) is 1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine is Cc1ccc(NCCCN(C)C)cc1N.
What is the InChIKey of 1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine?
The InChIKey is JLURMJZTQUXGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-10-5-6-11(9-12(10)13)14-7-4-8-15(2)3/h5-6,9,14H,4,7-8,13H2,1-3H3.
What are the key properties of 1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine?
1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine has a molecular weight of 207.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 62910379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).