1-(3-chloro-5-methyl-4-phenylmethoxyphenyl)-N-methoxymethanamine

C16H18ClNO2 — CID 117471245

IUPAC1-(3-chloro-5-methyl-4-phenylmethoxyphenyl)-N-methoxymethanamine
SMILESCONCc1cc(C)c(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H18ClNO2/c1-12-8-14(10-18-19-2)9-15(17)16(12)20-11-13-6-4-3-5-7-13/h3-9,18H,10-11H2,1-2H3
InChIKeyIOFZYRUZMIQYPI-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.88
Rot. Bonds6

About 1-(3-chloro-5-methyl-4-phenylmethoxyphenyl)-N-methoxymethanamine

1-(3-chloro-5-methyl-4-phenylmethoxyphenyl)-N-methoxymethanamine (PubChem CID 117471245) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-(3-chloro-5-methyl-4-phenylmethoxyphenyl)-N-methoxymethanamine.

Molecular Properties

Compound Name1-(3-chloro-5-methyl-4-phenylmethoxyphenyl)-N-methoxymethanamine
PubChem CID117471245
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name1-(3-chloro-5-methyl-4-phenylmethoxyphenyl)-N-methoxymethanamine
SMILESCONCc1cc(C)c(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H18ClNO2/c1-12-8-14(10-18-19-2)9-15(17)16(12)20-11-13-6-4-3-5-7-13/h3-9,18H,10-11H2,1-2H3
InChIKeyIOFZYRUZMIQYPI-UHFFFAOYSA-N
XLogP3.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

O-[(3-chloro-5-methyl-4-phenylmethoxyphenyl)methyl]hydroxylamine
CID 117445197
3-(3-chloro-5-methyl-4-phenylmethoxyphenyl)propan-1-ol
CID 117469838
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-2-methylaniline
CID 126128677
1-chloro-5-fluoro-3-methyl-2-phenylmethoxybenzene
CID 164895451
1-chloro-3-methyl-2-phenylmethoxybenzene
CID 71366901
N-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]-2-methoxyethanamine
CID 63062517
1-(3-chloro-5-methyl-4-phenylmethoxyphenyl)cyclopropan-1-ol
CID 117466511
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-2-methylbutan-2-amine;hydrochloride
CID 17211012
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine;hydrochloride
CID 17208311
2-(3,5-dichloro-4-phenylmethoxyphenyl)-N-methylethanamine
CID 82550820
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 4716931
2-[(3,5-dichloro-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17196015

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methyl-4-phenylmethoxyphenyl)-N-methoxymethanamine?
The IUPAC name of 1-(3-chloro-5-methyl-4-phenylmethoxyphenyl)-N-methoxymethanamine (CID 117471245) is 1-(3-chloro-5-methyl-4-phenylmethoxyphenyl)-N-methoxymethanamine.
What is the SMILES notation for 1-(3-chloro-5-methyl-4-phenylmethoxyphenyl)-N-methoxymethanamine?
The canonical SMILES for 1-(3-chloro-5-methyl-4-phenylmethoxyphenyl)-N-methoxymethanamine is CONCc1cc(C)c(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-methyl-4-phenylmethoxyphenyl)-N-methoxymethanamine?
The InChIKey is IOFZYRUZMIQYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-12-8-14(10-18-19-2)9-15(17)16(12)20-11-13-6-4-3-5-7-13/h3-9,18H,10-11H2,1-2H3.
What are the key properties of 1-(3-chloro-5-methyl-4-phenylmethoxyphenyl)-N-methoxymethanamine?
1-(3-chloro-5-methyl-4-phenylmethoxyphenyl)-N-methoxymethanamine has a molecular weight of 291.78 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methyl-4-phenylmethoxyphenyl)-N-methoxymethanamine is sourced from PubChem (CID 117471245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).