4-[(4-aminophenyl)methyl]aniline;dihydrochloride

C13H16Cl2N2 — CID 26108

IUPAC4-[(4-aminophenyl)methyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C13H14N2.2ClH/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;;/h1-8H,9,14-15H2;2*1H
InChIKeyMXNNTNFLRICRPT-UHFFFAOYSA-N
MW271.19 g/mol
LogP3.29
Rot. Bonds2

About 4-[(4-aminophenyl)methyl]aniline;dihydrochloride

4-[(4-aminophenyl)methyl]aniline;dihydrochloride (PubChem CID 26108) has the molecular formula C13H16Cl2N2 and a molecular weight of 271.19 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]aniline;dihydrochloride.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]aniline;dihydrochloride
PubChem CID26108
Molecular FormulaC13H16Cl2N2
Molecular Weight271.19 g/mol
Exact Mass270.07
IUPAC Name4-[(4-aminophenyl)methyl]aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C13H14N2.2ClH/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;;/h1-8H,9,14-15H2;2*1H
InChIKeyMXNNTNFLRICRPT-UHFFFAOYSA-N
XLogP3.29
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]aniline;dihydrochloride?
The IUPAC name of 4-[(4-aminophenyl)methyl]aniline;dihydrochloride (CID 26108) is 4-[(4-aminophenyl)methyl]aniline;dihydrochloride.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]aniline;dihydrochloride?
The canonical SMILES for 4-[(4-aminophenyl)methyl]aniline;dihydrochloride is Cl.Cl.Nc1ccc(Cc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[(4-aminophenyl)methyl]aniline;dihydrochloride?
The InChIKey is MXNNTNFLRICRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.2ClH/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;;/h1-8H,9,14-15H2;2*1H.
What are the key properties of 4-[(4-aminophenyl)methyl]aniline;dihydrochloride?
4-[(4-aminophenyl)methyl]aniline;dihydrochloride has a molecular weight of 271.19 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]aniline;dihydrochloride is sourced from PubChem (CID 26108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).