N-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine

C14H22ClNO2 — CID 81378877

IUPACN-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine
SMILESCCOC(CN[C@@H](C)c1ccccc1Cl)OCC
InChIInChI=1S/C14H22ClNO2/c1-4-17-14(18-5-2)10-16-11(3)12-8-6-7-9-13(12)15/h6-9,11,14,16H,4-5,10H2,1-3H3/t11-/m0/s1
InChIKeyYKNHXYGVZBFMRA-NSHDSACASA-N
MW271.79 g/mol
LogP3.39
Rot. Bonds8

About N-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine

N-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine (PubChem CID 81378877) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is N-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine.

Molecular Properties

Compound NameN-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine
PubChem CID81378877
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC NameN-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine
SMILESCCOC(CN[C@@H](C)c1ccccc1Cl)OCC
InChIInChI=1S/C14H22ClNO2/c1-4-17-14(18-5-2)10-16-11(3)12-8-6-7-9-13(12)15/h6-9,11,14,16H,4-5,10H2,1-3H3/t11-/m0/s1
InChIKeyYKNHXYGVZBFMRA-NSHDSACASA-N
XLogP3.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3-diethoxypropan-1-amine
CID 81378294
2,2-diethoxy-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine
CID 79548559
(2R)-1-[1-(2-chlorophenyl)ethylamino]propan-2-ol
CID 103906814
N-[(1R)-1-(2-chlorophenyl)ethyl]-2,2-difluoroethanamine
CID 81378188
1-chloro-2-(1-ethoxyethyl)benzene
CID 53420297
1-(2-chlorophenyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]ethanol
CID 81378384
1-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-2-ol
CID 111755606
(1S)-1-(2-chlorophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 81379566
N-[1-(3,4-dichlorophenyl)ethyl]-2,2-diethoxyethanamine
CID 79548546
N-[1-(2-chlorophenyl)ethyl]-2-ethoxy-2-methylpropan-1-amine
CID 114941041
N-[1-(2-chlorophenyl)ethyl]-3-methyl-2-phenylbutan-1-amine
CID 107875843
N-[1-(2-chlorophenyl)ethyl]-2-cyclopropylpropan-1-amine
CID 115623733

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine?
The IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine (CID 81378877) is N-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine.
What is the SMILES notation for N-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine?
The canonical SMILES for N-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine is CCOC(CN[C@@H](C)c1ccccc1Cl)OCC.
What is the InChIKey of N-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine?
The InChIKey is YKNHXYGVZBFMRA-NSHDSACASA-N. The full InChI is InChI=1S/C14H22ClNO2/c1-4-17-14(18-5-2)10-16-11(3)12-8-6-7-9-13(12)15/h6-9,11,14,16H,4-5,10H2,1-3H3/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine?
N-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine has a molecular weight of 271.79 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine is sourced from PubChem (CID 81378877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).