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

C13H15N3 — CID 22022535

IUPAC4-[(4-aminophenyl)methyl]benzene-1,2-diamine
SMILESNc1ccc(Cc2ccc(N)c(N)c2)cc1
InChIInChI=1S/C13H15N3/c14-11-4-1-9(2-5-11)7-10-3-6-12(15)13(16)8-10/h1-6,8H,7,14-16H2
InChIKeyLVKDOSFXVMTFKD-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.02
Rot. Bonds2

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

4-[(4-aminophenyl)methyl]benzene-1,2-diamine (PubChem CID 22022535) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]benzene-1,2-diamine
PubChem CID22022535
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name4-[(4-aminophenyl)methyl]benzene-1,2-diamine
SMILESNc1ccc(Cc2ccc(N)c(N)c2)cc1
InChIInChI=1S/C13H15N3/c14-11-4-1-9(2-5-11)7-10-3-6-12(15)13(16)8-10/h1-6,8H,7,14-16H2
InChIKeyLVKDOSFXVMTFKD-UHFFFAOYSA-N
XLogP2.02
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorophenyl)methyl]benzene-1,2-diamine
CID 19812010
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
4-[(4-aminophenyl)methyl]-2-bromoaniline
CID 18402809
5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine
CID 3020827
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099
4-[(4-aminophenyl)methyl]aniline;hydrazine
CID 70467747
4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride
CID 18353599
4-(4-aminophenyl)aniline;4-[(4-aminophenyl)methyl]aniline
CID 22262965
5-[(4-aminophenyl)methyl]benzene-1,2,4-triamine
CID 101277573
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-methylphenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]aniline
CID 22920657
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline
CID 18976911
4-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 13276723

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-[(4-aminophenyl)methyl]benzene-1,2-diamine (CID 22022535) is 4-[(4-aminophenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-[(4-aminophenyl)methyl]benzene-1,2-diamine is Nc1ccc(Cc2ccc(N)c(N)c2)cc1.
What is the InChIKey of 4-[(4-aminophenyl)methyl]benzene-1,2-diamine?
The InChIKey is LVKDOSFXVMTFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c14-11-4-1-9(2-5-11)7-10-3-6-12(15)13(16)8-10/h1-6,8H,7,14-16H2.
What are the key properties of 4-[(4-aminophenyl)methyl]benzene-1,2-diamine?
4-[(4-aminophenyl)methyl]benzene-1,2-diamine has a molecular weight of 213.28 g/mol, XLogP of 2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 22022535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).