(1R,2R)-1-(4-chlorophenyl)-2-(dioctylamino)propan-1-ol

C25H44ClNO — CID 98129728

IUPAC(1R,2R)-1-(4-chlorophenyl)-2-(dioctylamino)propan-1-ol
SMILESCCCCCCCCN(CCCCCCCC)[C@H](C)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C25H44ClNO/c1-4-6-8-10-12-14-20-27(21-15-13-11-9-7-5-2)22(3)25(28)23-16-18-24(26)19-17-23/h16-19,22,25,28H,4-15,20-21H2,1-3H3/t22-,25+/m1/s1
InChIKeyLOECSSCDXGDTPJ-RDGATRHJSA-N
MW410.09 g/mol
LogP7.78
Rot. Bonds17

About (1R,2R)-1-(4-chlorophenyl)-2-(dioctylamino)propan-1-ol

(1R,2R)-1-(4-chlorophenyl)-2-(dioctylamino)propan-1-ol (PubChem CID 98129728) has the molecular formula C25H44ClNO and a molecular weight of 410.09 g/mol. Its IUPAC name is (1R,2R)-1-(4-chlorophenyl)-2-(dioctylamino)propan-1-ol.

Molecular Properties

Compound Name(1R,2R)-1-(4-chlorophenyl)-2-(dioctylamino)propan-1-ol
PubChem CID98129728
Molecular FormulaC25H44ClNO
Molecular Weight410.09 g/mol
Exact Mass409.31
IUPAC Name(1R,2R)-1-(4-chlorophenyl)-2-(dioctylamino)propan-1-ol
SMILESCCCCCCCCN(CCCCCCCC)[C@H](C)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C25H44ClNO/c1-4-6-8-10-12-14-20-27(21-15-13-11-9-7-5-2)22(3)25(28)23-16-18-24(26)19-17-23/h16-19,22,25,28H,4-15,20-21H2,1-3H3/t22-,25+/m1/s1
InChIKeyLOECSSCDXGDTPJ-RDGATRHJSA-N
XLogP7.78
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.09
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-2-(dibutylamino)-1-phenylpropan-1-ol
CID 14112556
(1S)-2-(dibutylamino)-1-phenylpropan-1-ol
CID 70156546
(1R,2S)-2-(dibutylamino)-1-phenylpropan-1-ol;hydrochloride
CID 169438778
(1R,2S)-1-(4-chlorophenyl)nonane-1,2-diol
CID 15778521
2-[[2-amino-1-(4-chlorophenyl)propyl]-butylamino]ethanol
CID 55014902
(1R)-1-(4-chlorophenyl)heptan-1-ol
CID 94505087
(1R)-1-(4-chlorophenyl)undecan-1-ol
CID 98483140
(1S,2R)-1-(9-bromophenanthren-3-yl)-2-(dioctylamino)propan-1-ol
CID 98563435
3-[butan-2-yl(butyl)amino]-1-(4-chlorophenyl)propan-1-ol
CID 63489960
1-(4-chlorophenyl)-N'-pentyl-N'-propan-2-ylpropane-1,3-diamine
CID 63493353
(1S,2R)-2-(dipropylamino)-1-phenylpropan-1-ol
CID 11118019
2-(4-chlorophenyl)undecan-1-ol
CID 79437648

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(4-chlorophenyl)-2-(dioctylamino)propan-1-ol?
The IUPAC name of (1R,2R)-1-(4-chlorophenyl)-2-(dioctylamino)propan-1-ol (CID 98129728) is (1R,2R)-1-(4-chlorophenyl)-2-(dioctylamino)propan-1-ol.
What is the SMILES notation for (1R,2R)-1-(4-chlorophenyl)-2-(dioctylamino)propan-1-ol?
The canonical SMILES for (1R,2R)-1-(4-chlorophenyl)-2-(dioctylamino)propan-1-ol is CCCCCCCCN(CCCCCCCC)[C@H](C)[C@H](O)c1ccc(Cl)cc1.
What is the InChIKey of (1R,2R)-1-(4-chlorophenyl)-2-(dioctylamino)propan-1-ol?
The InChIKey is LOECSSCDXGDTPJ-RDGATRHJSA-N. The full InChI is InChI=1S/C25H44ClNO/c1-4-6-8-10-12-14-20-27(21-15-13-11-9-7-5-2)22(3)25(28)23-16-18-24(26)19-17-23/h16-19,22,25,28H,4-15,20-21H2,1-3H3/t22-,25+/m1/s1.
What are the key properties of (1R,2R)-1-(4-chlorophenyl)-2-(dioctylamino)propan-1-ol?
(1R,2R)-1-(4-chlorophenyl)-2-(dioctylamino)propan-1-ol has a molecular weight of 410.09 g/mol, XLogP of 7.78, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(4-chlorophenyl)-2-(dioctylamino)propan-1-ol is sourced from PubChem (CID 98129728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).