[4-[(4-isocyanatophenyl)methyl]anilino]methanol

C15H14N2O2 — CID 20588288

IUPAC[4-[(4-isocyanatophenyl)methyl]anilino]methanol
SMILESO=C=Nc1ccc(Cc2ccc(NCO)cc2)cc1
InChIInChI=1S/C15H14N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8,16,18H,9-10H2
InChIKeyVQFSZMQMKCCFKR-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.61
Rot. Bonds5

About [4-[(4-isocyanatophenyl)methyl]anilino]methanol

[4-[(4-isocyanatophenyl)methyl]anilino]methanol (PubChem CID 20588288) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is [4-[(4-isocyanatophenyl)methyl]anilino]methanol.

Molecular Properties

Compound Name[4-[(4-isocyanatophenyl)methyl]anilino]methanol
PubChem CID20588288
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name[4-[(4-isocyanatophenyl)methyl]anilino]methanol
SMILESO=C=Nc1ccc(Cc2ccc(NCO)cc2)cc1
InChIInChI=1S/C15H14N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8,16,18H,9-10H2
InChIKeyVQFSZMQMKCCFKR-UHFFFAOYSA-N
XLogP2.61
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 11818380
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide
CID 174974366
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene
CID 19004851
1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine
CID 160640449
[(Z)-butan-2-ylideneamino] N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 135308146
N-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide
CID 89025341
4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 20730777
4-isocyanato-N-(4-isocyanatophenyl)aniline
CID 15607500
4-isocyanato-N-(methoxymethyl)aniline
CID 129262279
2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde
CID 21052069
O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine
CID 89253250
[3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]phenyl] N-[4-[[4-[(3-hydroxyphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate
CID 89308837

Frequently Asked Questions

What is the IUPAC name of [4-[(4-isocyanatophenyl)methyl]anilino]methanol?
The IUPAC name of [4-[(4-isocyanatophenyl)methyl]anilino]methanol (CID 20588288) is [4-[(4-isocyanatophenyl)methyl]anilino]methanol.
What is the SMILES notation for [4-[(4-isocyanatophenyl)methyl]anilino]methanol?
The canonical SMILES for [4-[(4-isocyanatophenyl)methyl]anilino]methanol is O=C=Nc1ccc(Cc2ccc(NCO)cc2)cc1.
What is the InChIKey of [4-[(4-isocyanatophenyl)methyl]anilino]methanol?
The InChIKey is VQFSZMQMKCCFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8,16,18H,9-10H2.
What are the key properties of [4-[(4-isocyanatophenyl)methyl]anilino]methanol?
[4-[(4-isocyanatophenyl)methyl]anilino]methanol has a molecular weight of 254.29 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-isocyanatophenyl)methyl]anilino]methanol is sourced from PubChem (CID 20588288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).