1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol

C17H28ClNO2 — CID 81356129

IUPAC1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol
SMILESCC(C)CCCOCC(O)CN[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C17H28ClNO2/c1-13(2)5-4-10-21-12-17(20)11-19-14(3)15-6-8-16(18)9-7-15/h6-9,13-14,17,19-20H,4-5,10-12H2,1-3H3/t14-,17?/m1/s1
InChIKeyDSRZCWBPHQKEHG-XPCCGILXSA-N
MW313.87 g/mol
LogP3.80
Rot. Bonds10

About 1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol

1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol (PubChem CID 81356129) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is 1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol
PubChem CID81356129
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC Name1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol
SMILESCC(C)CCCOCC(O)CN[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C17H28ClNO2/c1-13(2)5-4-10-21-12-17(20)11-19-14(3)15-6-8-16(18)9-7-15/h6-9,13-14,17,19-20H,4-5,10-12H2,1-3H3/t14-,17?/m1/s1
InChIKeyDSRZCWBPHQKEHG-XPCCGILXSA-N
XLogP3.80
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 81355790
1-[(4-chlorophenyl)methylamino]-3-(4-methylpentoxy)propan-2-ol
CID 60632996
1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol
CID 81352872
1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 81353301
1-(4-methylpentoxy)-3-(1-phenylpropylamino)propan-2-ol
CID 62303856
1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 81355892
1-[[(1S)-1-(4-methylphenyl)ethyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 81355468
1-(2-chlorophenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol
CID 112768285
1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 81348160
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-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60898960

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol?
The IUPAC name of 1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol (CID 81356129) is 1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol.
What is the SMILES notation for 1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol?
The canonical SMILES for 1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol is CC(C)CCCOCC(O)CN[C@H](C)c1ccc(Cl)cc1.
What is the InChIKey of 1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol?
The InChIKey is DSRZCWBPHQKEHG-XPCCGILXSA-N. The full InChI is InChI=1S/C17H28ClNO2/c1-13(2)5-4-10-21-12-17(20)11-19-14(3)15-6-8-16(18)9-7-15/h6-9,13-14,17,19-20H,4-5,10-12H2,1-3H3/t14-,17?/m1/s1.
What are the key properties of 1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol?
1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol has a molecular weight of 313.87 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol is sourced from PubChem (CID 81356129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).