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

C13H16N4 — CID 22662379

IUPAC2-[(2-aminoanilino)methyl]benzene-1,4-diamine
SMILESNc1ccc(N)c(CNc2ccccc2N)c1
InChIInChI=1S/C13H16N4/c14-10-5-6-11(15)9(7-10)8-17-13-4-2-1-3-12(13)16/h1-7,17H,8,14-16H2
InChIKeyHDBUEGDDRXDTRP-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.05
Rot. Bonds3

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

2-[(2-aminoanilino)methyl]benzene-1,4-diamine (PubChem CID 22662379) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-[(2-aminoanilino)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-[(2-aminoanilino)methyl]benzene-1,4-diamine
PubChem CID22662379
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name2-[(2-aminoanilino)methyl]benzene-1,4-diamine
SMILESNc1ccc(N)c(CNc2ccccc2N)c1
InChIInChI=1S/C13H16N4/c14-10-5-6-11(15)9(7-10)8-17-13-4-2-1-3-12(13)16/h1-7,17H,8,14-16H2
InChIKeyHDBUEGDDRXDTRP-UHFFFAOYSA-N
XLogP2.05
TPSA90.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine
CID 23440273
2-[2-amino-3-[(2,5-diaminophenyl)methylamino]phenyl]ethanol
CID 23440231
2-N-[(2-methylphenyl)methyl]benzene-1,2-diamine
CID 60903784
2-N-[(2,4-dimethylphenyl)methyl]benzene-1,2-diamine
CID 115124442
2-[(2-chloroanilino)methyl]aniline
CID 66387029
2-N-[(2,4,6-trimethylphenyl)methyl]benzene-1,2-diamine
CID 115124450
N-[(2-aminophenyl)methyl]-2,3-difluoroaniline
CID 66419423
2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
CID 28970511
2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
CID 14125891
2-N-[(4-chlorophenyl)methyl]benzene-1,2-diamine
CID 15680100
[4-[(2-aminoanilino)methyl]phenyl]methanol
CID 107231520
N-[(2-aminophenyl)methyl]-2-chloro-3-methylaniline
CID 114251754

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoanilino)methyl]benzene-1,4-diamine?
The IUPAC name of 2-[(2-aminoanilino)methyl]benzene-1,4-diamine (CID 22662379) is 2-[(2-aminoanilino)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-[(2-aminoanilino)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-[(2-aminoanilino)methyl]benzene-1,4-diamine is Nc1ccc(N)c(CNc2ccccc2N)c1.
What is the InChIKey of 2-[(2-aminoanilino)methyl]benzene-1,4-diamine?
The InChIKey is HDBUEGDDRXDTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c14-10-5-6-11(15)9(7-10)8-17-13-4-2-1-3-12(13)16/h1-7,17H,8,14-16H2.
What are the key properties of 2-[(2-aminoanilino)methyl]benzene-1,4-diamine?
2-[(2-aminoanilino)methyl]benzene-1,4-diamine has a molecular weight of 228.30 g/mol, XLogP of 2.05, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminoanilino)methyl]benzene-1,4-diamine is sourced from PubChem (CID 22662379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).