4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride

C13H18Cl3N3 — CID 18353599

IUPAC4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride
SMILESCl.Cl.Cl.Nc1cccc(Cc2ccc(N)c(N)c2)c1
InChIInChI=1S/C13H15N3.3ClH/c14-11-3-1-2-9(7-11)6-10-4-5-12(15)13(16)8-10;;;/h1-5,7-8H,6,14-16H2;3*1H
InChIKeyGYYJSAOKXJIKKY-UHFFFAOYSA-N
MW322.67 g/mol
LogP3.29
Rot. Bonds2

About 4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride

4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride (PubChem CID 18353599) has the molecular formula C13H18Cl3N3 and a molecular weight of 322.67 g/mol. Its IUPAC name is 4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride.

Molecular Properties

Compound Name4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride
PubChem CID18353599
Molecular FormulaC13H18Cl3N3
Molecular Weight322.67 g/mol
Exact Mass321.06
IUPAC Name4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride
SMILESCl.Cl.Cl.Nc1cccc(Cc2ccc(N)c(N)c2)c1
InChIInChI=1S/C13H15N3.3ClH/c14-11-3-1-2-9(7-11)6-10-4-5-12(15)13(16)8-10;;;/h1-5,7-8H,6,14-16H2;3*1H
InChIKeyGYYJSAOKXJIKKY-UHFFFAOYSA-N
XLogP3.29
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.67
LogP ≤ 53.29
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

2-amino-5-[(3-aminophenyl)methyl]phenol
CID 23106868
2-amino-4-[(3-aminophenyl)methyl]phenol
CID 23106855
4-[(4-aminophenyl)methyl]benzene-1,2-diamine
CID 22022535
3-[[4-(2-aminoethyl)phenyl]methyl]aniline
CID 142409783
4-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 13276723
3-[[3-[(3-aminophenyl)methyl]phenyl]methyl]aniline;3-[[3-[(4-aminophenyl)methyl]phenyl]methyl]aniline;3-[[4-[(3-aminophenyl)methyl]phenyl]methyl]aniline;3-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline;4-[[3-[(4-aminophenyl)methyl]phenyl]methyl]aniline;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline
CID 159164219
3-(aminomethyl)aniline;dihydrochloride
CID 23346995
4-[[4-amino-3-[[3-amino-5-[(3-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]-2-methylaniline
CID 130251815
4-[(4-chlorophenyl)methyl]benzene-1,2-diamine
CID 19812010
(3,4-diaminophenyl)methanol;dihydrochloride
CID 24721578
(3,4-diaminophenyl)methanol;hydrochloride
CID 174554686
3-(chloromethyl)aniline
CID 18329590

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride?
The IUPAC name of 4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride (CID 18353599) is 4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride.
What is the SMILES notation for 4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride?
The canonical SMILES for 4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride is Cl.Cl.Cl.Nc1cccc(Cc2ccc(N)c(N)c2)c1.
What is the InChIKey of 4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride?
The InChIKey is GYYJSAOKXJIKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3.3ClH/c14-11-3-1-2-9(7-11)6-10-4-5-12(15)13(16)8-10;;;/h1-5,7-8H,6,14-16H2;3*1H.
What are the key properties of 4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride?
4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride has a molecular weight of 322.67 g/mol, XLogP of 3.29, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride is sourced from PubChem (CID 18353599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).