4-[(4-aminophenyl)methyl]aniline;isocyanic acid

C15H16N4O2 — CID 172777036

IUPAC4-[(4-aminophenyl)methyl]aniline;isocyanic acid
SMILESN=C=O.N=C=O.Nc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C13H14N2.2CHNO/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;2*2-1-3/h1-8H,9,14-15H2;2*2H
InChIKeyNSXZSUPOJAWBBU-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.24
Rot. Bonds2

About 4-[(4-aminophenyl)methyl]aniline;isocyanic acid

4-[(4-aminophenyl)methyl]aniline;isocyanic acid (PubChem CID 172777036) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]aniline;isocyanic acid.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]aniline;isocyanic acid
PubChem CID172777036
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name4-[(4-aminophenyl)methyl]aniline;isocyanic acid
SMILESN=C=O.N=C=O.Nc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C13H14N2.2CHNO/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;2*2-1-3/h1-8H,9,14-15H2;2*2H
InChIKeyNSXZSUPOJAWBBU-UHFFFAOYSA-N
XLogP2.24
TPSA133.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099
4-[(4-aminophenyl)methyl]aniline;hydrazine
CID 70467747
4-(4-aminophenyl)aniline;4-[(4-aminophenyl)methyl]aniline
CID 22262965
benzylbenzene;isocyanic acid
CID 172862527
4-[(4-ethylphenyl)methyl]aniline
CID 39242922
4-[(4-aminophenyl)methyl]benzene-1,2-diamine
CID 22022535
lithium;benzylbenzene;hydride;isocyanic acid
CID 173310633
4-[(4-tert-butylphenyl)methyl]aniline
CID 12587648
4-[[4-(phosphanylamino)phenyl]methyl]aniline
CID 22892086
5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine
CID 3020827
4-[(4-aminophenyl)methyl]aniline;4-[2-(4-aminophenyl)propan-2-yl]aniline
CID 160813980

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]aniline;isocyanic acid?
The IUPAC name of 4-[(4-aminophenyl)methyl]aniline;isocyanic acid (CID 172777036) is 4-[(4-aminophenyl)methyl]aniline;isocyanic acid.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]aniline;isocyanic acid?
The canonical SMILES for 4-[(4-aminophenyl)methyl]aniline;isocyanic acid is N=C=O.N=C=O.Nc1ccc(Cc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[(4-aminophenyl)methyl]aniline;isocyanic acid?
The InChIKey is NSXZSUPOJAWBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.2CHNO/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;2*2-1-3/h1-8H,9,14-15H2;2*2H.
What are the key properties of 4-[(4-aminophenyl)methyl]aniline;isocyanic acid?
4-[(4-aminophenyl)methyl]aniline;isocyanic acid has a molecular weight of 284.32 g/mol, XLogP of 2.24, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]aniline;isocyanic acid is sourced from PubChem (CID 172777036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).