1-[(4-chlorophenyl)-(4-methylphenyl)methoxy]-3-(oxolan-2-ylmethylamino)propan-2-ol

C22H28ClNO3 — CID 143729238

IUPAC1-[(4-chlorophenyl)-(4-methylphenyl)methoxy]-3-(oxolan-2-ylmethylamino)propan-2-ol
SMILESCc1ccc(C(OCC(O)CNCC2CCCO2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H28ClNO3/c1-16-4-6-17(7-5-16)22(18-8-10-19(23)11-9-18)27-15-20(25)13-24-14-21-3-2-12-26-21/h4-11,20-22,24-25H,2-3,12-15H2,1H3
InChIKeyPMGSGDXGCXKSIA-UHFFFAOYSA-N
MW389.92 g/mol
LogP3.88
Rot. Bonds9

About 1-[(4-chlorophenyl)-(4-methylphenyl)methoxy]-3-(oxolan-2-ylmethylamino)propan-2-ol

1-[(4-chlorophenyl)-(4-methylphenyl)methoxy]-3-(oxolan-2-ylmethylamino)propan-2-ol (PubChem CID 143729238) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-(4-methylphenyl)methoxy]-3-(oxolan-2-ylmethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-(4-methylphenyl)methoxy]-3-(oxolan-2-ylmethylamino)propan-2-ol
PubChem CID143729238
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Name1-[(4-chlorophenyl)-(4-methylphenyl)methoxy]-3-(oxolan-2-ylmethylamino)propan-2-ol
SMILESCc1ccc(C(OCC(O)CNCC2CCCO2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H28ClNO3/c1-16-4-6-17(7-5-16)22(18-8-10-19(23)11-9-18)27-15-20(25)13-24-14-21-3-2-12-26-21/h4-11,20-22,24-25H,2-3,12-15H2,1H3
InChIKeyPMGSGDXGCXKSIA-UHFFFAOYSA-N
XLogP3.88
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-2-(oxan-2-ylmethylamino)ethanol
CID 55014099
1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 81355892
1-[(2-methylpropan-2-yl)oxy]-3-(oxolan-2-ylmethylamino)propan-2-ol
CID 60634018
1-(3,6-dichlorocarbazol-9-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol
CID 3129553
1-(4-methylphenyl)-N'-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 106313066
1-(4-methylphenyl)-2-(oxolan-2-yl)ethanol
CID 60797370
1-(3-methoxyphenoxy)-3-(oxolan-2-ylmethylamino)propan-2-ol
CID 60633751
1-cyclohexyloxy-3-(oxolan-2-ylmethylamino)propan-2-ol
CID 60633578
N-[(4-chlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 787812
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8676585
N-[(4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 16807190
methyl 4-[(2R)-2-hydroxy-3-[[(2S)-oxolan-2-yl]methylamino]propoxy]-3-methoxybenzoate
CID 8002711

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-(4-methylphenyl)methoxy]-3-(oxolan-2-ylmethylamino)propan-2-ol?
The IUPAC name of 1-[(4-chlorophenyl)-(4-methylphenyl)methoxy]-3-(oxolan-2-ylmethylamino)propan-2-ol (CID 143729238) is 1-[(4-chlorophenyl)-(4-methylphenyl)methoxy]-3-(oxolan-2-ylmethylamino)propan-2-ol.
What is the SMILES notation for 1-[(4-chlorophenyl)-(4-methylphenyl)methoxy]-3-(oxolan-2-ylmethylamino)propan-2-ol?
The canonical SMILES for 1-[(4-chlorophenyl)-(4-methylphenyl)methoxy]-3-(oxolan-2-ylmethylamino)propan-2-ol is Cc1ccc(C(OCC(O)CNCC2CCCO2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)-(4-methylphenyl)methoxy]-3-(oxolan-2-ylmethylamino)propan-2-ol?
The InChIKey is PMGSGDXGCXKSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO3/c1-16-4-6-17(7-5-16)22(18-8-10-19(23)11-9-18)27-15-20(25)13-24-14-21-3-2-12-26-21/h4-11,20-22,24-25H,2-3,12-15H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)-(4-methylphenyl)methoxy]-3-(oxolan-2-ylmethylamino)propan-2-ol?
1-[(4-chlorophenyl)-(4-methylphenyl)methoxy]-3-(oxolan-2-ylmethylamino)propan-2-ol has a molecular weight of 389.92 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-(4-methylphenyl)methoxy]-3-(oxolan-2-ylmethylamino)propan-2-ol is sourced from PubChem (CID 143729238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).