4-(aminomethyl)-1-N-ethylbenzene-1,2-diamine

C9H15N3 — CID 82502920

IUPAC4-(aminomethyl)-1-N-ethylbenzene-1,2-diamine
SMILESCCNc1ccc(CN)cc1N
InChIInChI=1S/C9H15N3/c1-2-12-9-4-3-7(6-10)5-8(9)11/h3-5,12H,2,6,10-11H2,1H3
InChIKeySSKHAQYHWKEWIR-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.16
Rot. Bonds3

About 4-(aminomethyl)-1-N-ethylbenzene-1,2-diamine

4-(aminomethyl)-1-N-ethylbenzene-1,2-diamine (PubChem CID 82502920) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 4-(aminomethyl)-1-N-ethylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-(aminomethyl)-1-N-ethylbenzene-1,2-diamine
PubChem CID82502920
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name4-(aminomethyl)-1-N-ethylbenzene-1,2-diamine
SMILESCCNc1ccc(CN)cc1N
InChIInChI=1S/C9H15N3/c1-2-12-9-4-3-7(6-10)5-8(9)11/h3-5,12H,2,6,10-11H2,1H3
InChIKeySSKHAQYHWKEWIR-UHFFFAOYSA-N
XLogP1.16
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-N-ethylbenzene-1,2-diamine?
The IUPAC name of 4-(aminomethyl)-1-N-ethylbenzene-1,2-diamine (CID 82502920) is 4-(aminomethyl)-1-N-ethylbenzene-1,2-diamine.
What is the SMILES notation for 4-(aminomethyl)-1-N-ethylbenzene-1,2-diamine?
The canonical SMILES for 4-(aminomethyl)-1-N-ethylbenzene-1,2-diamine is CCNc1ccc(CN)cc1N.
What is the InChIKey of 4-(aminomethyl)-1-N-ethylbenzene-1,2-diamine?
The InChIKey is SSKHAQYHWKEWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-2-12-9-4-3-7(6-10)5-8(9)11/h3-5,12H,2,6,10-11H2,1H3.
What are the key properties of 4-(aminomethyl)-1-N-ethylbenzene-1,2-diamine?
4-(aminomethyl)-1-N-ethylbenzene-1,2-diamine has a molecular weight of 165.24 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-N-ethylbenzene-1,2-diamine is sourced from PubChem (CID 82502920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).