5-[(4-aminoanilino)methyl]benzene-1,3-diamine;hydrochloride

C13H17ClN4 — CID 23437151

IUPAC5-[(4-aminoanilino)methyl]benzene-1,3-diamine;hydrochloride
SMILESCl.Nc1ccc(NCc2cc(N)cc(N)c2)cc1
InChIInChI=1S/C13H16N4.ClH/c14-10-1-3-13(4-2-10)17-8-9-5-11(15)7-12(16)6-9;/h1-7,17H,8,14-16H2;1H
InChIKeyUWIASMTXKMLBML-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.47
Rot. Bonds3

About 5-[(4-aminoanilino)methyl]benzene-1,3-diamine;hydrochloride

5-[(4-aminoanilino)methyl]benzene-1,3-diamine;hydrochloride (PubChem CID 23437151) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is 5-[(4-aminoanilino)methyl]benzene-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name5-[(4-aminoanilino)methyl]benzene-1,3-diamine;hydrochloride
PubChem CID23437151
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name5-[(4-aminoanilino)methyl]benzene-1,3-diamine;hydrochloride
SMILESCl.Nc1ccc(NCc2cc(N)cc(N)c2)cc1
InChIInChI=1S/C13H16N4.ClH/c14-10-1-3-13(4-2-10)17-8-9-5-11(15)7-12(16)6-9;/h1-7,17H,8,14-16H2;1H
InChIKeyUWIASMTXKMLBML-UHFFFAOYSA-N
XLogP2.47
TPSA90.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(anilinomethyl)aniline;dihydrochloride
CID 517605
4-N-(furan-3-ylmethyl)benzene-1,4-diamine;hydrochloride
CID 22486431
4-N-[(4-butylphenyl)methyl]benzene-1,4-diamine
CID 59230081
3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine;hydrochloride
CID 70546095
4-[(4-aminoanilino)methyl]-2-tert-butyl-6-prop-1-en-2-ylphenol
CID 88575602
3-N-[(3-aminophenyl)methyl]benzene-1,3-diamine
CID 20542479
1-[4-[(4-aminoanilino)methyl]phenoxy]ethanol
CID 23437244
4-[(4-piperidin-1-ylanilino)methyl]aniline
CID 83949136
4-[[4-(3,5-dimethylcyclohexyl)anilino]methyl]aniline
CID 59230054
4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine
CID 22486438
4-[(4-propylsulfonylanilino)methyl]aniline
CID 60874910
4-N-(2-bromoethyl)benzene-1,4-diamine
CID 70360117

Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminoanilino)methyl]benzene-1,3-diamine;hydrochloride?
The IUPAC name of 5-[(4-aminoanilino)methyl]benzene-1,3-diamine;hydrochloride (CID 23437151) is 5-[(4-aminoanilino)methyl]benzene-1,3-diamine;hydrochloride.
What is the SMILES notation for 5-[(4-aminoanilino)methyl]benzene-1,3-diamine;hydrochloride?
The canonical SMILES for 5-[(4-aminoanilino)methyl]benzene-1,3-diamine;hydrochloride is Cl.Nc1ccc(NCc2cc(N)cc(N)c2)cc1.
What is the InChIKey of 5-[(4-aminoanilino)methyl]benzene-1,3-diamine;hydrochloride?
The InChIKey is UWIASMTXKMLBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4.ClH/c14-10-1-3-13(4-2-10)17-8-9-5-11(15)7-12(16)6-9;/h1-7,17H,8,14-16H2;1H.
What are the key properties of 5-[(4-aminoanilino)methyl]benzene-1,3-diamine;hydrochloride?
5-[(4-aminoanilino)methyl]benzene-1,3-diamine;hydrochloride has a molecular weight of 264.76 g/mol, XLogP of 2.47, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminoanilino)methyl]benzene-1,3-diamine;hydrochloride is sourced from PubChem (CID 23437151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).