N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine

C12H18ClNO2 — CID 81366163

IUPACN-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine
SMILESCOC(CN[C@@H](C)c1cccc(Cl)c1)OC
InChIInChI=1S/C12H18ClNO2/c1-9(14-8-12(15-2)16-3)10-5-4-6-11(13)7-10/h4-7,9,12,14H,8H2,1-3H3/t9-/m0/s1
InChIKeyPCGJGPJIJNMNFG-VIFPVBQESA-N
MW243.73 g/mol
LogP2.61
Rot. Bonds6

About N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine

N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine (PubChem CID 81366163) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine
PubChem CID81366163
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC NameN-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine
SMILESCOC(CN[C@@H](C)c1cccc(Cl)c1)OC
InChIInChI=1S/C12H18ClNO2/c1-9(14-8-12(15-2)16-3)10-5-4-6-11(13)7-10/h4-7,9,12,14H,8H2,1-3H3/t9-/m0/s1
InChIKeyPCGJGPJIJNMNFG-VIFPVBQESA-N
XLogP2.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.61
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-[(1R)-1-(3-chlorophenyl)ethyl]-3-methoxy-2-methylpropan-1-amine
CID 104881782
3-[1-(2,2-dimethoxyethylamino)ethyl]phenol
CID 60816650
1-[1-(3-chlorophenyl)ethylamino]propan-2-ol
CID 43499317
N-[1-(3-chlorophenyl)ethyl]-2-phenylpropan-1-amine
CID 43080383
[1-(3-chlorophenyl)ethylamino]methanethiol
CID 88942824
1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine
CID 63697757
1-N-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-N,2-N-dimethylpentane-1,2-diamine
CID 43107194
3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
CID 81372262
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine
CID 28721510
(1S)-1-(3-chlorophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine
CID 103179257
(1S)-1-(3-chlorophenyl)-N-[(2,6-dichlorophenyl)methyl]ethanamine
CID 30052784
N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine
CID 81372663

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine (CID 81366163) is N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine is COC(CN[C@@H](C)c1cccc(Cl)c1)OC.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine?
The InChIKey is PCGJGPJIJNMNFG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-9(14-8-12(15-2)16-3)10-5-4-6-11(13)7-10/h4-7,9,12,14H,8H2,1-3H3/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine?
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine has a molecular weight of 243.73 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-2,2-dimethoxyethanamine is sourced from PubChem (CID 81366163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).