(1S,2R)-2-[(3-chloro-5-methoxy-4-propoxyphenyl)methylamino]-1-(4-methoxyphenyl)propan-1-ol

C21H28ClNO4 — CID 97328052

IUPAC(1S,2R)-2-[(3-chloro-5-methoxy-4-propoxyphenyl)methylamino]-1-(4-methoxyphenyl)propan-1-ol
SMILESCCCOc1c(Cl)cc(CN[C@H](C)[C@@H](O)c2ccc(OC)cc2)cc1OC
InChIInChI=1S/C21H28ClNO4/c1-5-10-27-21-18(22)11-15(12-19(21)26-4)13-23-14(2)20(24)16-6-8-17(25-3)9-7-16/h6-9,11-12,14,20,23-24H,5,10,13H2,1-4H3/t14-,20-/m1/s1
InChIKeyJBVAQTCJCPYNBM-JLTOFOAXSA-N
MW393.91 g/mol
LogP4.36
Rot. Bonds10

About (1S,2R)-2-[(3-chloro-5-methoxy-4-propoxyphenyl)methylamino]-1-(4-methoxyphenyl)propan-1-ol

(1S,2R)-2-[(3-chloro-5-methoxy-4-propoxyphenyl)methylamino]-1-(4-methoxyphenyl)propan-1-ol (PubChem CID 97328052) has the molecular formula C21H28ClNO4 and a molecular weight of 393.91 g/mol. Its IUPAC name is (1S,2R)-2-[(3-chloro-5-methoxy-4-propoxyphenyl)methylamino]-1-(4-methoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-[(3-chloro-5-methoxy-4-propoxyphenyl)methylamino]-1-(4-methoxyphenyl)propan-1-ol
PubChem CID97328052
Molecular FormulaC21H28ClNO4
Molecular Weight393.91 g/mol
Exact Mass393.17
IUPAC Name(1S,2R)-2-[(3-chloro-5-methoxy-4-propoxyphenyl)methylamino]-1-(4-methoxyphenyl)propan-1-ol
SMILESCCCOc1c(Cl)cc(CN[C@H](C)[C@@H](O)c2ccc(OC)cc2)cc1OC
InChIInChI=1S/C21H28ClNO4/c1-5-10-27-21-18(22)11-15(12-19(21)26-4)13-23-14(2)20(24)16-6-8-17(25-3)9-7-16/h6-9,11-12,14,20,23-24H,5,10,13H2,1-4H3/t14-,20-/m1/s1
InChIKeyJBVAQTCJCPYNBM-JLTOFOAXSA-N
XLogP4.36
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R)-2-[(3-chloro-5-methoxy-4-propoxyphenyl)methylamino]-1-(4-methoxyphenyl)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 2979607
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 4727895
2-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-1-phenylpropan-1-ol;dihydrochloride
CID 17055983
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29226358
N-[[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]methyl]propan-2-amine
CID 43276583
1-(3-chloro-5-methoxy-4-propoxyphenyl)propan-2-amine
CID 54930877
(1S)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29226441
(1S,2S)-2-[(4-methoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 10912623
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine
CID 29226114
2-(butylamino)-1-(4-methoxyphenyl)propan-1-ol
CID 82313866
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]propan-2-ol
CID 4717439
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 29241800

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[(3-chloro-5-methoxy-4-propoxyphenyl)methylamino]-1-(4-methoxyphenyl)propan-1-ol?
The IUPAC name of (1S,2R)-2-[(3-chloro-5-methoxy-4-propoxyphenyl)methylamino]-1-(4-methoxyphenyl)propan-1-ol (CID 97328052) is (1S,2R)-2-[(3-chloro-5-methoxy-4-propoxyphenyl)methylamino]-1-(4-methoxyphenyl)propan-1-ol.
What is the SMILES notation for (1S,2R)-2-[(3-chloro-5-methoxy-4-propoxyphenyl)methylamino]-1-(4-methoxyphenyl)propan-1-ol?
The canonical SMILES for (1S,2R)-2-[(3-chloro-5-methoxy-4-propoxyphenyl)methylamino]-1-(4-methoxyphenyl)propan-1-ol is CCCOc1c(Cl)cc(CN[C@H](C)[C@@H](O)c2ccc(OC)cc2)cc1OC.
What is the InChIKey of (1S,2R)-2-[(3-chloro-5-methoxy-4-propoxyphenyl)methylamino]-1-(4-methoxyphenyl)propan-1-ol?
The InChIKey is JBVAQTCJCPYNBM-JLTOFOAXSA-N. The full InChI is InChI=1S/C21H28ClNO4/c1-5-10-27-21-18(22)11-15(12-19(21)26-4)13-23-14(2)20(24)16-6-8-17(25-3)9-7-16/h6-9,11-12,14,20,23-24H,5,10,13H2,1-4H3/t14-,20-/m1/s1.
What are the key properties of (1S,2R)-2-[(3-chloro-5-methoxy-4-propoxyphenyl)methylamino]-1-(4-methoxyphenyl)propan-1-ol?
(1S,2R)-2-[(3-chloro-5-methoxy-4-propoxyphenyl)methylamino]-1-(4-methoxyphenyl)propan-1-ol has a molecular weight of 393.91 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[(3-chloro-5-methoxy-4-propoxyphenyl)methylamino]-1-(4-methoxyphenyl)propan-1-ol is sourced from PubChem (CID 97328052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).