4-isocyanato-N-[[4-(2-methylpropoxy)phenyl]methyl]pyridin-2-amine

C17H19N3O2 — CID 175433531

IUPAC4-isocyanato-N-[[4-(2-methylpropoxy)phenyl]methyl]pyridin-2-amine
SMILESCC(C)COc1ccc(CNc2cc(N=C=O)ccn2)cc1
InChIInChI=1S/C17H19N3O2/c1-13(2)11-22-16-5-3-14(4-6-16)10-19-17-9-15(20-12-21)7-8-18-17/h3-9,13H,10-11H2,1-2H3,(H,18,19)
InChIKeyWZZXOUFDTFWRKD-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.70
Rot. Bonds7

About 4-isocyanato-N-[[4-(2-methylpropoxy)phenyl]methyl]pyridin-2-amine

4-isocyanato-N-[[4-(2-methylpropoxy)phenyl]methyl]pyridin-2-amine (PubChem CID 175433531) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-isocyanato-N-[[4-(2-methylpropoxy)phenyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-isocyanato-N-[[4-(2-methylpropoxy)phenyl]methyl]pyridin-2-amine
PubChem CID175433531
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name4-isocyanato-N-[[4-(2-methylpropoxy)phenyl]methyl]pyridin-2-amine
SMILESCC(C)COc1ccc(CNc2cc(N=C=O)ccn2)cc1
InChIInChI=1S/C17H19N3O2/c1-13(2)11-22-16-5-3-14(4-6-16)10-19-17-9-15(20-12-21)7-8-18-17/h3-9,13H,10-11H2,1-2H3,(H,18,19)
InChIKeyWZZXOUFDTFWRKD-UHFFFAOYSA-N
XLogP3.70
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline
CID 39455797
1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene
CID 57430093
N-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylmethanamine
CID 39369134
4-methoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 34884368
N-[(4-fluorophenyl)methyl]-1-[4-(2-methylpropoxy)phenyl]methanamine
CID 39389632
1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane
CID 143580549
4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide
CID 114770545
N-[[4-(2-methylpropoxy)phenyl]methyl]ethanesulfonamide
CID 47372852
2-fluoro-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 39372728
N-[[4-(2-methylpropoxy)phenyl]methyl]-3-propan-2-yloxyaniline
CID 54802906
2-methyl-N-[(4-methylphenyl)methyl]-6-(2-methylpropoxy)pyrimidin-4-amine
CID 82454179
1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 175674842

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-N-[[4-(2-methylpropoxy)phenyl]methyl]pyridin-2-amine?
The IUPAC name of 4-isocyanato-N-[[4-(2-methylpropoxy)phenyl]methyl]pyridin-2-amine (CID 175433531) is 4-isocyanato-N-[[4-(2-methylpropoxy)phenyl]methyl]pyridin-2-amine.
What is the SMILES notation for 4-isocyanato-N-[[4-(2-methylpropoxy)phenyl]methyl]pyridin-2-amine?
The canonical SMILES for 4-isocyanato-N-[[4-(2-methylpropoxy)phenyl]methyl]pyridin-2-amine is CC(C)COc1ccc(CNc2cc(N=C=O)ccn2)cc1.
What is the InChIKey of 4-isocyanato-N-[[4-(2-methylpropoxy)phenyl]methyl]pyridin-2-amine?
The InChIKey is WZZXOUFDTFWRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-13(2)11-22-16-5-3-14(4-6-16)10-19-17-9-15(20-12-21)7-8-18-17/h3-9,13H,10-11H2,1-2H3,(H,18,19).
What are the key properties of 4-isocyanato-N-[[4-(2-methylpropoxy)phenyl]methyl]pyridin-2-amine?
4-isocyanato-N-[[4-(2-methylpropoxy)phenyl]methyl]pyridin-2-amine has a molecular weight of 297.36 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-N-[[4-(2-methylpropoxy)phenyl]methyl]pyridin-2-amine is sourced from PubChem (CID 175433531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).