3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine;hydrochloride

C13H16ClN3 — CID 70546095

IUPAC3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine;hydrochloride
SMILESCl.Nc1cccc(CNc2cccc(N)c2)c1
InChIInChI=1S/C13H15N3.ClH/c14-11-4-1-3-10(7-11)9-16-13-6-2-5-12(15)8-13;/h1-8,16H,9,14-15H2;1H
InChIKeyWTLWNMWCOHQAEN-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.88
Rot. Bonds3

About 3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine;hydrochloride

3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine;hydrochloride (PubChem CID 70546095) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine;hydrochloride
PubChem CID70546095
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine;hydrochloride
SMILESCl.Nc1cccc(CNc2cccc(N)c2)c1
InChIInChI=1S/C13H15N3.ClH/c14-11-4-1-3-10(7-11)9-16-13-6-2-5-12(15)8-13;/h1-8,16H,9,14-15H2;1H
InChIKeyWTLWNMWCOHQAEN-UHFFFAOYSA-N
XLogP2.88
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine
CID 20542479
3-[(3-ethoxyanilino)methyl]aniline
CID 83961381
3-N-[3-(3-aminoanilino)propyl]benzene-1,3-diamine
CID 12040476
N-[(3-aminophenyl)methyl]-4-ethoxy-3-methylaniline
CID 115211777
3-N-[(5-methylfuran-2-yl)methyl]benzene-1,3-diamine
CID 62525026
CID 87253799
CID 87253799
3-[(3-hydroxyanilino)methyl]phenol
CID 21321439
N-[(3-aminophenyl)methyl]-5-fluoropyrimidin-2-amine
CID 104606455
3-(aminomethyl)aniline;dihydrochloride
CID 23346995
3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline
CID 83960991
N-[(3-aminophenyl)methyl]-2,1-benzothiazol-3-amine
CID 66356587
2-N-(3-aminophenyl)-4-N,6-N-dibenzyl-1,3,5-triazine-2,4,6-triamine;ethane
CID 91094549

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine;hydrochloride?
The IUPAC name of 3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine;hydrochloride (CID 70546095) is 3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine;hydrochloride.
What is the SMILES notation for 3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine;hydrochloride?
The canonical SMILES for 3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine;hydrochloride is Cl.Nc1cccc(CNc2cccc(N)c2)c1.
What is the InChIKey of 3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine;hydrochloride?
The InChIKey is WTLWNMWCOHQAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3.ClH/c14-11-4-1-3-10(7-11)9-16-13-6-2-5-12(15)8-13;/h1-8,16H,9,14-15H2;1H.
What are the key properties of 3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine;hydrochloride?
3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine;hydrochloride has a molecular weight of 249.75 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine;hydrochloride is sourced from PubChem (CID 70546095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).