(1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol

C18H22ClNO2 — CID 67671579

IUPAC(1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol
SMILESCOc1cccc(CC(C)[C@@H](N)[C@H](O)c2cccc(Cl)c2)c1
InChIInChI=1S/C18H22ClNO2/c1-12(9-13-5-3-8-16(10-13)22-2)17(20)18(21)14-6-4-7-15(19)11-14/h3-8,10-12,17-18,21H,9,20H2,1-2H3/t12?,17-,18-/m1/s1
InChIKeyKBJFAJLTWWZVOV-VIYFESSGSA-N
MW319.83 g/mol
LogP3.59
Rot. Bonds6

About (1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol

(1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol (PubChem CID 67671579) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is (1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name(1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol
PubChem CID67671579
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC Name(1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol
SMILESCOc1cccc(CC(C)[C@@H](N)[C@H](O)c2cccc(Cl)c2)c1
InChIInChI=1S/C18H22ClNO2/c1-12(9-13-5-3-8-16(10-13)22-2)17(20)18(21)14-6-4-7-15(19)11-14/h3-8,10-12,17-18,21H,9,20H2,1-2H3/t12?,17-,18-/m1/s1
InChIKeyKBJFAJLTWWZVOV-VIYFESSGSA-N
XLogP3.59
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-amino-4-(3-chlorophenyl)-4-hydroxy-2-methylbutyl]benzamide
CID 67671664
1-(3-chlorophenyl)-2-[1-(3-methoxyphenyl)propan-2-ylamino]ethanol
CID 18628071
(1R,2R)-2-amino-4-(2-chlorophenyl)-1-(3-chlorophenyl)-3-methylbutan-1-ol
CID 67673909
4-(3-methoxyphenyl)-3-methylbutan-2-amine
CID 60995099
(1R,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743759
(1S,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743755
2-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(3-methylphenyl)butan-1-ol
CID 67673110
(1R)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 28649459
(1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 28649457
(2S)-2-amino-3-(3-methoxyphenyl)propan-1-ol
CID 28804581
(1S)-1,2-bis(3-methoxyphenyl)ethanamine
CID 40618709
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol?
The IUPAC name of (1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol (CID 67671579) is (1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol.
What is the SMILES notation for (1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol?
The canonical SMILES for (1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol is COc1cccc(CC(C)[C@@H](N)[C@H](O)c2cccc(Cl)c2)c1.
What is the InChIKey of (1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol?
The InChIKey is KBJFAJLTWWZVOV-VIYFESSGSA-N. The full InChI is InChI=1S/C18H22ClNO2/c1-12(9-13-5-3-8-16(10-13)22-2)17(20)18(21)14-6-4-7-15(19)11-14/h3-8,10-12,17-18,21H,9,20H2,1-2H3/t12?,17-,18-/m1/s1.
What are the key properties of (1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol?
(1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol has a molecular weight of 319.83 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol is sourced from PubChem (CID 67671579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).