1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine

C11H16ClNO3 — CID 79698300

IUPAC1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine
SMILESCOc1cc(C(N)C(OC)OC)ccc1Cl
InChIInChI=1S/C11H16ClNO3/c1-14-9-6-7(4-5-8(9)12)10(13)11(15-2)16-3/h4-6,10-11H,13H2,1-3H3
InChIKeyVLTGMVKIGIXWCC-UHFFFAOYSA-N
MW245.71 g/mol
LogP1.97
Rot. Bonds5

About 1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine

1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine (PubChem CID 79698300) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine
PubChem CID79698300
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Name1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine
SMILESCOc1cc(C(N)C(OC)OC)ccc1Cl
InChIInChI=1S/C11H16ClNO3/c1-14-9-6-7(4-5-8(9)12)10(13)11(15-2)16-3/h4-6,10-11H,13H2,1-3H3
InChIKeyVLTGMVKIGIXWCC-UHFFFAOYSA-N
XLogP1.97
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine
CID 105007097
1-(4-chloro-3-methoxyphenyl)-2-methoxypentan-1-amine
CID 116718489
1-chloro-4-(difluoromethyl)-2-methoxybenzene
CID 84664383
(1S,2R)-1-amino-1-(4-chloro-3-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171270141
(1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264476
(4-chloro-3-methoxyphenyl)-(4-propan-2-ylphenyl)methanamine
CID 79700112
(1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine
CID 55270647
(4-chloro-3-methoxyphenyl)-(3,5-dichlorophenyl)methanamine
CID 105007027
(4-chloro-3-methoxyphenyl)-(3,4-dimethylphenyl)methanamine
CID 105006817
(4-chloro-3-methoxyphenyl)-(4-fluorophenyl)methanamine
CID 79701060
methyl (2R)-2-amino-2-(4-chloro-3-methoxyphenyl)acetate
CID 171230748
(1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171230706

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine (CID 79698300) is 1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine is COc1cc(C(N)C(OC)OC)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine?
The InChIKey is VLTGMVKIGIXWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3/c1-14-9-6-7(4-5-8(9)12)10(13)11(15-2)16-3/h4-6,10-11H,13H2,1-3H3.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine?
1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine has a molecular weight of 245.71 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine is sourced from PubChem (CID 79698300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).