(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]ethanamine

C21H34ClNO — CID 7707404

IUPAC(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]ethanamine
SMILESCC[C@@]1(C)C[C@](CCN[C@@H](C)c2ccc(Cl)cc2)(C(C)C)CCO1
InChIInChI=1S/C21H34ClNO/c1-6-20(5)15-21(16(2)3,12-14-24-20)11-13-23-17(4)18-7-9-19(22)10-8-18/h7-10,16-17,23H,6,11-15H2,1-5H3/t17-,20-,21+/m0/s1
InChIKeyFRRPVDBEADNXFW-DZFGPLHGSA-N
MW351.96 g/mol
LogP6.00
Rot. Bonds7

About (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]ethanamine

(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]ethanamine (PubChem CID 7707404) has the molecular formula C21H34ClNO and a molecular weight of 351.96 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]ethanamine
PubChem CID7707404
Molecular FormulaC21H34ClNO
Molecular Weight351.96 g/mol
Exact Mass351.23
IUPAC Name(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]ethanamine
SMILESCC[C@@]1(C)C[C@](CCN[C@@H](C)c2ccc(Cl)cc2)(C(C)C)CCO1
InChIInChI=1S/C21H34ClNO/c1-6-20(5)15-21(16(2)3,12-14-24-20)11-13-23-17(4)18-7-9-19(22)10-8-18/h7-10,16-17,23H,6,11-15H2,1-5H3/t17-,20-,21+/m0/s1
InChIKeyFRRPVDBEADNXFW-DZFGPLHGSA-N
XLogP6.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.96
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethyl]ethanamine
CID 7707875
[(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
(1S)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine
CID 7707544
N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43177996
3-[[1-(4-chlorophenyl)ethylamino]methyl]oxolan-3-ol
CID 103904766
N-[(1R)-1-(4-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81356230
N'-[1-(4-chlorophenyl)ethyl]propane-1,3-diamine
CID 60889323
(1R)-1-(4-chlorophenyl)-N-(2-ethoxyethyl)ethanamine
CID 81353277
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid
CID 81352269
(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4S)-4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]ethyl]ethanamine
CID 6851493
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propan-1-ol
CID 28714593

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]ethanamine?
The IUPAC name of (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]ethanamine (CID 7707404) is (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]ethanamine?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]ethanamine is CC[C@@]1(C)C[C@](CCN[C@@H](C)c2ccc(Cl)cc2)(C(C)C)CCO1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]ethanamine?
The InChIKey is FRRPVDBEADNXFW-DZFGPLHGSA-N. The full InChI is InChI=1S/C21H34ClNO/c1-6-20(5)15-21(16(2)3,12-14-24-20)11-13-23-17(4)18-7-9-19(22)10-8-18/h7-10,16-17,23H,6,11-15H2,1-5H3/t17-,20-,21+/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]ethanamine?
(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]ethanamine has a molecular weight of 351.96 g/mol, XLogP of 6.00, 7 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-propan-2-yloxan-4-yl]ethyl]ethanamine is sourced from PubChem (CID 7707404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).