1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine

C11H16ClNO3 — CID 82710373

IUPAC1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine
SMILESCCONCc1ccc(OC)c(OC)c1Cl
InChIInChI=1S/C11H16ClNO3/c1-4-16-13-7-8-5-6-9(14-2)11(15-3)10(8)12/h5-6,13H,4,7H2,1-3H3
InChIKeyNBSQWXIJFUOHRM-UHFFFAOYSA-N
MW245.71 g/mol
LogP2.40
Rot. Bonds6

About 1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine

1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine (PubChem CID 82710373) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine.

Molecular Properties

Compound Name1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine
PubChem CID82710373
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Name1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine
SMILESCCONCc1ccc(OC)c(OC)c1Cl
InChIInChI=1S/C11H16ClNO3/c1-4-16-13-7-8-5-6-9(14-2)11(15-3)10(8)12/h5-6,13H,4,7H2,1-3H3
InChIKeyNBSQWXIJFUOHRM-UHFFFAOYSA-N
XLogP2.40
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63626938
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine
CID 63626731
N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide
CID 63627447
1-(2-chloro-3,4-dimethoxyphenyl)-N-[(1-ethylcyclobutyl)methyl]methanamine
CID 103741168
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115617490
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63625363
O-[(2-chloro-3,4-dimethoxyphenyl)methyl]hydroxylamine
CID 117310273
1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol
CID 115630589
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664419
3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol
CID 104857642
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methylcyclopentan-1-amine
CID 55249228

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine?
The IUPAC name of 1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine (CID 82710373) is 1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine.
What is the SMILES notation for 1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine?
The canonical SMILES for 1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine is CCONCc1ccc(OC)c(OC)c1Cl.
What is the InChIKey of 1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine?
The InChIKey is NBSQWXIJFUOHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3/c1-4-16-13-7-8-5-6-9(14-2)11(15-3)10(8)12/h5-6,13H,4,7H2,1-3H3.
What are the key properties of 1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine?
1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine has a molecular weight of 245.71 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3,4-dimethoxyphenyl)-N-ethoxymethanamine is sourced from PubChem (CID 82710373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).