1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine

C13H20ClNO2 — CID 63697757

IUPAC1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine
SMILESCOC(CNC(C)Cc1cccc(Cl)c1)OC
InChIInChI=1S/C13H20ClNO2/c1-10(15-9-13(16-2)17-3)7-11-5-4-6-12(14)8-11/h4-6,8,10,13,15H,7,9H2,1-3H3
InChIKeyXXXSRVHJVOMEEJ-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.48
Rot. Bonds7

About 1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine

1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine (PubChem CID 63697757) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine
PubChem CID63697757
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine
SMILESCOC(CNC(C)Cc1cccc(Cl)c1)OC
InChIInChI=1S/C13H20ClNO2/c1-10(15-9-13(16-2)17-3)7-11-5-4-6-12(14)8-11/h4-6,8,10,13,15H,7,9H2,1-3H3
InChIKeyXXXSRVHJVOMEEJ-UHFFFAOYSA-N
XLogP2.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine
CID 81366163
1-(3-chlorophenyl)-2-[1-(3-methoxyphenyl)propan-2-ylamino]ethanol
CID 18628071
1-(3-chlorophenyl)-N-(pyridin-4-ylmethyl)propan-2-amine
CID 43694798
(2S)-N-[2-(3-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine
CID 7446049
N-[1-(3-chlorophenyl)propan-2-yl]-4-methylpentan-2-amine
CID 43694863
1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine
CID 63050519
1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-2-amine
CID 43694732
1-chloro-3-(3-chloro-2-methylpropyl)benzene
CID 64665246
[1-(3-chlorophenyl)-3-methoxybutan-2-yl]hydrazine
CID 105247122
1-(3-chlorophenyl)-N-[(5-methylthiophen-2-yl)methyl]propan-2-amine
CID 43694725
(1R)-1-(3-chlorophenyl)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]ethanol
CID 70004370
N-[2-(3-chlorophenyl)-2-methoxyethyl]-1-[4-(methylaminomethyl)phenyl]propan-2-amine;dihydrochloride
CID 70458276

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine?
The IUPAC name of 1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine (CID 63697757) is 1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine is COC(CNC(C)Cc1cccc(Cl)c1)OC.
What is the InChIKey of 1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine?
The InChIKey is XXXSRVHJVOMEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-10(15-9-13(16-2)17-3)7-11-5-4-6-12(14)8-11/h4-6,8,10,13,15H,7,9H2,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine?
1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine has a molecular weight of 257.76 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine is sourced from PubChem (CID 63697757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).