(2R)-1-[3-(azepan-1-yl)propylamino]-3-[(1S)-1-(4-chlorophenyl)ethoxy]propan-2-ol

C20H33ClN2O2 — CID 7859092

IUPAC(2R)-1-[3-(azepan-1-yl)propylamino]-3-[(1S)-1-(4-chlorophenyl)ethoxy]propan-2-ol
SMILESC[C@H](OC[C@H](O)CNCCCN1CCCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H33ClN2O2/c1-17(18-7-9-19(21)10-8-18)25-16-20(24)15-22-11-6-14-23-12-4-2-3-5-13-23/h7-10,17,20,22,24H,2-6,11-16H2,1H3/t17-,20+/m0/s1
InChIKeyDNXUXQKZKCFGGZ-FXAWDEMLSA-N
MW368.95 g/mol
LogP3.63
Rot. Bonds10

About (2R)-1-[3-(azepan-1-yl)propylamino]-3-[(1S)-1-(4-chlorophenyl)ethoxy]propan-2-ol

(2R)-1-[3-(azepan-1-yl)propylamino]-3-[(1S)-1-(4-chlorophenyl)ethoxy]propan-2-ol (PubChem CID 7859092) has the molecular formula C20H33ClN2O2 and a molecular weight of 368.95 g/mol. Its IUPAC name is (2R)-1-[3-(azepan-1-yl)propylamino]-3-[(1S)-1-(4-chlorophenyl)ethoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-(azepan-1-yl)propylamino]-3-[(1S)-1-(4-chlorophenyl)ethoxy]propan-2-ol
PubChem CID7859092
Molecular FormulaC20H33ClN2O2
Molecular Weight368.95 g/mol
Exact Mass368.22
IUPAC Name(2R)-1-[3-(azepan-1-yl)propylamino]-3-[(1S)-1-(4-chlorophenyl)ethoxy]propan-2-ol
SMILESC[C@H](OC[C@H](O)CNCCCN1CCCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H33ClN2O2/c1-17(18-7-9-19(21)10-8-18)25-16-20(24)15-22-11-6-14-23-12-4-2-3-5-13-23/h7-10,17,20,22,24H,2-6,11-16H2,1H3/t17-,20+/m0/s1
InChIKeyDNXUXQKZKCFGGZ-FXAWDEMLSA-N
XLogP3.63
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.95
LogP ≤ 53.63
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-[1-(4-chlorophenyl)ethoxy]-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol
CID 4852521
1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
CID 60669530
1-[3-[1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperidin-3-ol
CID 4801613
1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
CID 60669637
1-(dimethylamino)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
CID 62991874
(2R)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-(furan-2-ylmethylamino)propan-2-ol
CID 25363046
(2S)-1-[bis(4-chlorophenyl)methoxy]-3-piperidin-1-ylpropan-2-ol
CID 2321616
(2S)-3-(3-pyrrolidin-1-ylpropylamino)propane-1,2-diol
CID 62991883
N-[(4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657714
(2S)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[methyl-(1-methylpiperidin-4-yl)amino]propan-2-ol
CID 7872753
1-[1-(4-chlorophenyl)ethoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 110891581
3-methoxy-2-methyl-N-(3-piperidin-1-ylpropyl)propan-1-amine
CID 116500788

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(azepan-1-yl)propylamino]-3-[(1S)-1-(4-chlorophenyl)ethoxy]propan-2-ol?
The IUPAC name of (2R)-1-[3-(azepan-1-yl)propylamino]-3-[(1S)-1-(4-chlorophenyl)ethoxy]propan-2-ol (CID 7859092) is (2R)-1-[3-(azepan-1-yl)propylamino]-3-[(1S)-1-(4-chlorophenyl)ethoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[3-(azepan-1-yl)propylamino]-3-[(1S)-1-(4-chlorophenyl)ethoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[3-(azepan-1-yl)propylamino]-3-[(1S)-1-(4-chlorophenyl)ethoxy]propan-2-ol is C[C@H](OC[C@H](O)CNCCCN1CCCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-1-[3-(azepan-1-yl)propylamino]-3-[(1S)-1-(4-chlorophenyl)ethoxy]propan-2-ol?
The InChIKey is DNXUXQKZKCFGGZ-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H33ClN2O2/c1-17(18-7-9-19(21)10-8-18)25-16-20(24)15-22-11-6-14-23-12-4-2-3-5-13-23/h7-10,17,20,22,24H,2-6,11-16H2,1H3/t17-,20+/m0/s1.
What are the key properties of (2R)-1-[3-(azepan-1-yl)propylamino]-3-[(1S)-1-(4-chlorophenyl)ethoxy]propan-2-ol?
(2R)-1-[3-(azepan-1-yl)propylamino]-3-[(1S)-1-(4-chlorophenyl)ethoxy]propan-2-ol has a molecular weight of 368.95 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(azepan-1-yl)propylamino]-3-[(1S)-1-(4-chlorophenyl)ethoxy]propan-2-ol is sourced from PubChem (CID 7859092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).