1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol

C20H33NO4 — CID 117068425

IUPAC1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol
SMILESCOc1ccc(CCNCC(O)COC2CCCC(C)C2)cc1OC
InChIInChI=1S/C20H33NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h7-8,12,15,17-18,21-22H,4-6,9-11,13-14H2,1-3H3
InChIKeyXHPABNBFRSDROL-UHFFFAOYSA-N
MW351.49 g/mol
LogP2.79
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol

1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol (PubChem CID 117068425) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol
PubChem CID117068425
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol
SMILESCOc1ccc(CCNCC(O)COC2CCCC(C)C2)cc1OC
InChIInChI=1S/C20H33NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h7-8,12,15,17-18,21-22H,4-6,9-11,13-14H2,1-3H3
InChIKeyXHPABNBFRSDROL-UHFFFAOYSA-N
XLogP2.79
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-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

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylcyclohexan-1-amine
CID 2846430
1-(2-cyclopentyloxyethylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 63828739
1-(ethylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 43166266
1-(2-hydroxypropylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60634608
1-[(2-methoxy-2-methylpropyl)amino]-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 104760485
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methoxypyrazin-2-yl)oxypropan-2-ol
CID 154279168
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
1-cyclohexyloxy-3-[2-(3-methylphenyl)ethylamino]propan-2-ol
CID 62313548
1-[(4-bromothiophen-2-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60970678
cis-(1S,3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylcyclopentan-1-amine
CID 30979844

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol (CID 117068425) is 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol is COc1ccc(CCNCC(O)COC2CCCC(C)C2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol?
The InChIKey is XHPABNBFRSDROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h7-8,12,15,17-18,21-22H,4-6,9-11,13-14H2,1-3H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol?
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol has a molecular weight of 351.49 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol is sourced from PubChem (CID 117068425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).