(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine

C23H38ClNO — CID 7707875

IUPAC(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine
SMILESCC[C@@]1(C)C[C@@](CCN[C@@H](C)c2ccc(Cl)cc2)(CCC(C)C)CCO1
InChIInChI=1S/C23H38ClNO/c1-6-22(5)17-23(14-16-26-22,12-11-18(2)3)13-15-25-19(4)20-7-9-21(24)10-8-20/h7-10,18-19,25H,6,11-17H2,1-5H3/t19-,22-,23+/m0/s1
InChIKeyOVJXVHHKPLUBEK-AJSBUHFISA-N
MW380.02 g/mol
LogP6.78
Rot. Bonds9

About (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine

(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine (PubChem CID 7707875) has the molecular formula C23H38ClNO and a molecular weight of 380.02 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine
PubChem CID7707875
Molecular FormulaC23H38ClNO
Molecular Weight380.02 g/mol
Exact Mass379.26
IUPAC Name(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine
SMILESCC[C@@]1(C)C[C@@](CCN[C@@H](C)c2ccc(Cl)cc2)(CCC(C)C)CCO1
InChIInChI=1S/C23H38ClNO/c1-6-22(5)17-23(14-16-26-22,12-11-18(2)3)13-15-25-19(4)20-7-9-21(24)10-8-20/h7-10,18-19,25H,6,11-17H2,1-5H3/t19-,22-,23+/m0/s1
InChIKeyOVJXVHHKPLUBEK-AJSBUHFISA-N
XLogP6.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.02
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine with MolForge

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Related Compounds

(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]ethanamine
CID 7707404
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine
CID 7091291
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium
CID 7707397
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium
CID 7707403
(3R)-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-(furan-2-yl)-6-methylheptan-1-amine
CID 7632387
N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43177996
3-[[1-(4-chlorophenyl)ethylamino]methyl]oxolan-3-ol
CID 103904766
3-[1-(4-chlorophenyl)ethylamino]propanenitrile
CID 43183179
N-[(1R)-1-(4-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81356230
N'-[1-(4-chlorophenyl)ethyl]propane-1,3-diamine
CID 60889323
N-[(1R)-1-(4-chlorophenyl)ethyl]-5-methylhexan-2-amine
CID 81357194
(1R)-1-(4-chlorophenyl)-N-(2-ethoxyethyl)ethanamine
CID 81353277

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine?
The IUPAC name of (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine (CID 7707875) is (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine is CC[C@@]1(C)C[C@@](CCN[C@@H](C)c2ccc(Cl)cc2)(CCC(C)C)CCO1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine?
The InChIKey is OVJXVHHKPLUBEK-AJSBUHFISA-N. The full InChI is InChI=1S/C23H38ClNO/c1-6-22(5)17-23(14-16-26-22,12-11-18(2)3)13-15-25-19(4)20-7-9-21(24)10-8-20/h7-10,18-19,25H,6,11-17H2,1-5H3/t19-,22-,23+/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine?
(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine has a molecular weight of 380.02 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine is sourced from PubChem (CID 7707875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).