3-[4-(aminomethyl)phenyl]aniline

C13H14N2 — CID 1394417

IUPAC3-[4-(aminomethyl)phenyl]aniline
SMILESNCc1ccc(-c2cccc(N)c2)cc1
InChIInChI=1S/C13H14N2/c14-9-10-4-6-11(7-5-10)12-2-1-3-13(15)8-12/h1-8H,9,14-15H2
InChIKeyAITCWEKYWQQLNP-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.39
Rot. Bonds2

About 3-[4-(aminomethyl)phenyl]aniline

3-[4-(aminomethyl)phenyl]aniline (PubChem CID 1394417) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]aniline.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]aniline
PubChem CID1394417
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name3-[4-(aminomethyl)phenyl]aniline
SMILESNCc1ccc(-c2cccc(N)c2)cc1
InChIInChI=1S/C13H14N2/c14-9-10-4-6-11(7-5-10)12-2-1-3-13(15)8-12/h1-8H,9,14-15H2
InChIKeyAITCWEKYWQQLNP-UHFFFAOYSA-N
XLogP2.39
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.39
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-[4-(aminomethyl)phenyl]aniline?
The IUPAC name of 3-[4-(aminomethyl)phenyl]aniline (CID 1394417) is 3-[4-(aminomethyl)phenyl]aniline.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]aniline?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]aniline is NCc1ccc(-c2cccc(N)c2)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]aniline?
The InChIKey is AITCWEKYWQQLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c14-9-10-4-6-11(7-5-10)12-2-1-3-13(15)8-12/h1-8H,9,14-15H2.
What are the key properties of 3-[4-(aminomethyl)phenyl]aniline?
3-[4-(aminomethyl)phenyl]aniline has a molecular weight of 198.27 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]aniline is sourced from PubChem (CID 1394417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).