diphenylmethanediamine;isocyanic acid

C15H16N4O2 — CID 88520977

IUPACdiphenylmethanediamine;isocyanic acid
SMILESN=C=O.N=C=O.NC(N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H14N2.2CHNO/c14-13(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*2-1-3/h1-10H,14-15H2;2*2H
InChIKeyYWPRJNPMDRAXQK-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.61
Rot. Bonds2

About diphenylmethanediamine;isocyanic acid

diphenylmethanediamine;isocyanic acid (PubChem CID 88520977) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is diphenylmethanediamine;isocyanic acid.

Molecular Properties

Compound Namediphenylmethanediamine;isocyanic acid
PubChem CID88520977
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Namediphenylmethanediamine;isocyanic acid
SMILESN=C=O.N=C=O.NC(N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H14N2.2CHNO/c14-13(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*2-1-3/h1-10H,14-15H2;2*2H
InChIKeyYWPRJNPMDRAXQK-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

magnesium;diphenylmethanediamine;hydride;hydrate
CID 174948742
2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid
CID 175313364
benzene;isocyanic acid
CID 173039584
isocyanic acid;triphenylene
CID 172722620
isocyanic acid;naphthalene
CID 87060346
isocyanic acid;triphenylene
CID 172793040
isocyanic acid;phenylphosphane
CID 172816012
benzene;isocyanic acid;methane
CID 172692498
(bromo-isocyanato-phenylmethyl)benzene
CID 134915009
[chloro(phenyl)methyl]benzene;isocyanic acid;2-phenylpropan-2-ylbenzene
CID 173413700
isocyanic acid;methane;toluene
CID 175045827
benzylbenzene;isocyanic acid
CID 172862527

Frequently Asked Questions

What is the IUPAC name of diphenylmethanediamine;isocyanic acid?
The IUPAC name of diphenylmethanediamine;isocyanic acid (CID 88520977) is diphenylmethanediamine;isocyanic acid.
What is the SMILES notation for diphenylmethanediamine;isocyanic acid?
The canonical SMILES for diphenylmethanediamine;isocyanic acid is N=C=O.N=C=O.NC(N)(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylmethanediamine;isocyanic acid?
The InChIKey is YWPRJNPMDRAXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.2CHNO/c14-13(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*2-1-3/h1-10H,14-15H2;2*2H.
What are the key properties of diphenylmethanediamine;isocyanic acid?
diphenylmethanediamine;isocyanic acid has a molecular weight of 284.32 g/mol, XLogP of 1.61, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylmethanediamine;isocyanic acid is sourced from PubChem (CID 88520977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).