1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol

C16H26ClNO3 — CID 81355790

IUPAC1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
SMILESCC(C)OCCOCC(O)CN[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C16H26ClNO3/c1-12(2)21-9-8-20-11-16(19)10-18-13(3)14-4-6-15(17)7-5-14/h4-7,12-13,16,18-19H,8-11H2,1-3H3/t13-,16?/m0/s1
InChIKeyPPOXMDRKXKWDCP-KNVGNIICSA-N
MW315.84 g/mol
LogP2.79
Rot. Bonds10

About 1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol

1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol (PubChem CID 81355790) has the molecular formula C16H26ClNO3 and a molecular weight of 315.84 g/mol. Its IUPAC name is 1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
PubChem CID81355790
Molecular FormulaC16H26ClNO3
Molecular Weight315.84 g/mol
Exact Mass315.16
IUPAC Name1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
SMILESCC(C)OCCOCC(O)CN[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C16H26ClNO3/c1-12(2)21-9-8-20-11-16(19)10-18-13(3)14-4-6-15(17)7-5-14/h4-7,12-13,16,18-19H,8-11H2,1-3H3/t13-,16?/m0/s1
InChIKeyPPOXMDRKXKWDCP-KNVGNIICSA-N
XLogP2.79
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol
CID 81356129
1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 81353301
1-(4-propan-2-ylanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60896578
1-(2-ethoxyethoxy)-3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propan-2-ol
CID 81348053
1-[1-(4-fluorophenyl)ethylamino]-3-(2-methoxyethoxy)propan-2-ol
CID 106989639
1-(2-propan-2-yloxyethoxy)-3-[[(1S)-1-pyridin-2-ylethyl]amino]propan-2-ol
CID 81401996
1-(2-chlorophenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol
CID 112768285
1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 81355892
1-(5-chloro-2-methoxyanilino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60897921
1-[1-(2,4-dichlorophenyl)ethylamino]-3-(2-ethoxyethoxy)propan-2-ol
CID 60632117
1-[2-[3-[1-(4-chlorophenyl)ethylamino]-2-hydroxypropoxy]phenyl]ethanone
CID 138960383
1-[[(1S)-1-(4-methylphenyl)ethyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 81355468

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol?
The IUPAC name of 1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol (CID 81355790) is 1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol.
What is the SMILES notation for 1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol?
The canonical SMILES for 1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol is CC(C)OCCOCC(O)CN[C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of 1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol?
The InChIKey is PPOXMDRKXKWDCP-KNVGNIICSA-N. The full InChI is InChI=1S/C16H26ClNO3/c1-12(2)21-9-8-20-11-16(19)10-18-13(3)14-4-6-15(17)7-5-14/h4-7,12-13,16,18-19H,8-11H2,1-3H3/t13-,16?/m0/s1.
What are the key properties of 1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol?
1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol has a molecular weight of 315.84 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol is sourced from PubChem (CID 81355790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).