2-methanimidoyl-4-[(3-methylphenyl)methoxy]butan-1-ol

C13H19NO2 — CID 174576168

IUPAC2-methanimidoyl-4-[(3-methylphenyl)methoxy]butan-1-ol
SMILES[H]/N=C/C(CO)CCOCc1cccc(C)c1
InChIInChI=1S/C13H19NO2/c1-11-3-2-4-12(7-11)10-16-6-5-13(8-14)9-15/h2-4,7-8,13-15H,5-6,9-10H2,1H3/b14-8+
InChIKeyGEZWOOLKBRUHRW-RIYZIHGNSA-N
MW221.30 g/mol
LogP2.16
Rot. Bonds7

About 2-methanimidoyl-4-[(3-methylphenyl)methoxy]butan-1-ol

2-methanimidoyl-4-[(3-methylphenyl)methoxy]butan-1-ol (PubChem CID 174576168) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-methanimidoyl-4-[(3-methylphenyl)methoxy]butan-1-ol.

Molecular Properties

Compound Name2-methanimidoyl-4-[(3-methylphenyl)methoxy]butan-1-ol
PubChem CID174576168
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-methanimidoyl-4-[(3-methylphenyl)methoxy]butan-1-ol
SMILES[H]/N=C/C(CO)CCOCc1cccc(C)c1
InChIInChI=1S/C13H19NO2/c1-11-3-2-4-12(7-11)10-16-6-5-13(8-14)9-15/h2-4,7-8,13-15H,5-6,9-10H2,1H3/b14-8+
InChIKeyGEZWOOLKBRUHRW-RIYZIHGNSA-N
XLogP2.16
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(hydroxymethyl)-2-imino-5-[(3-methylphenyl)methoxy]pentanoate
CID 174561807
1-methyl-3-[(3-methylphenyl)methoxymethyl]benzene
CID 15640186
(2R)-2-methanimidoyl-4-phenylmethoxybutanoic acid
CID 174455696
1-(hexoxymethyl)-3-methylbenzene
CID 91805813
3-(3-methylphenyl)propan-1-imine
CID 88993030
N-methyl-1-[(3-methylphenyl)methoxy]methanamine
CID 142182109
1-(2,2-dimethylpropoxymethyl)-3-methylbenzene
CID 91703784
2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001620
1-methyl-3-(propan-2-yloxymethyl)benzene
CID 10464662
5-ethoxy-2-[(3-methylphenyl)methyl]pentan-1-ol
CID 66058434
(2R)-2-fluoro-4-phenylmethoxybutan-1-ol
CID 129405204
(2S)-1-[(3-methylphenyl)methoxy]butan-2-amine
CID 97057916

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-4-[(3-methylphenyl)methoxy]butan-1-ol?
The IUPAC name of 2-methanimidoyl-4-[(3-methylphenyl)methoxy]butan-1-ol (CID 174576168) is 2-methanimidoyl-4-[(3-methylphenyl)methoxy]butan-1-ol.
What is the SMILES notation for 2-methanimidoyl-4-[(3-methylphenyl)methoxy]butan-1-ol?
The canonical SMILES for 2-methanimidoyl-4-[(3-methylphenyl)methoxy]butan-1-ol is [H]/N=C/C(CO)CCOCc1cccc(C)c1.
What is the InChIKey of 2-methanimidoyl-4-[(3-methylphenyl)methoxy]butan-1-ol?
The InChIKey is GEZWOOLKBRUHRW-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H19NO2/c1-11-3-2-4-12(7-11)10-16-6-5-13(8-14)9-15/h2-4,7-8,13-15H,5-6,9-10H2,1H3/b14-8+.
What are the key properties of 2-methanimidoyl-4-[(3-methylphenyl)methoxy]butan-1-ol?
2-methanimidoyl-4-[(3-methylphenyl)methoxy]butan-1-ol has a molecular weight of 221.30 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-4-[(3-methylphenyl)methoxy]butan-1-ol is sourced from PubChem (CID 174576168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).