(2S)-1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C19H31NO4 — CID 93160983

IUPAC(2S)-1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCOc1ccc(CN(C[C@H](O)COC(C)(C)C)C2CC2)cc1OC
InChIInChI=1S/C19H31NO4/c1-19(2,3)24-13-16(21)12-20(15-7-8-15)11-14-6-9-17(22-4)18(10-14)23-5/h6,9-10,15-16,21H,7-8,11-13H2,1-5H3/t16-/m0/s1
InChIKeyQXWFAQDITKCSHZ-INIZCTEOSA-N
MW337.46 g/mol
LogP2.84
Rot. Bonds9

About (2S)-1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

(2S)-1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 93160983) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is (2S)-1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
PubChem CID93160983
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name(2S)-1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCOc1ccc(CN(C[C@H](O)COC(C)(C)C)C2CC2)cc1OC
InChIInChI=1S/C19H31NO4/c1-19(2,3)24-13-16(21)12-20(15-7-8-15)11-14-6-9-17(22-4)18(10-14)23-5/h6,9-10,15-16,21H,7-8,11-13H2,1-5H3/t16-/m0/s1
InChIKeyQXWFAQDITKCSHZ-INIZCTEOSA-N
XLogP2.84
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-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

3-(3,4-Dimethoxy-benzylamino)-propan-1-ol
CID 2048402
4-[(3,4-Dimethoxyphenyl)methyl]morpholine
CID 782582
1-(3,4-Dimethoxybenzyl)azepane
CID 751003
1-(3-Ethoxy-4-methoxybenzyl)azepane
CID 764455
N-(3,4-dimethoxybenzyl)-N,1-dimethyl-4-piperidinamine
CID 765855
4-(3-Methoxy-4-propoxy-benzyl)-morpholine
CID 16681971
1-(3,4-Dimethoxybenzyl)pyrrolidine
CID 211262
N-cyclopentyl-N,N-dimethyl-3,4-bis(tetradecyloxy)-benzenemethanaminium, iodide
CID 25223004
Phenol, 4-[(dimethylamino)methyl]-2-methoxy-
CID 10381432
(-)-Codonopsine
CID 442631
Belladine
CID 441586
2-(3,4-Dimethoxy-benzylamino)-ethanol
CID 299816

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The IUPAC name of (2S)-1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 93160983) is (2S)-1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The canonical SMILES for (2S)-1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is COc1ccc(CN(C[C@H](O)COC(C)(C)C)C2CC2)cc1OC.
What is the InChIKey of (2S)-1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The InChIKey is QXWFAQDITKCSHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H31NO4/c1-19(2,3)24-13-16(21)12-20(15-7-8-15)11-14-6-9-17(22-4)18(10-14)23-5/h6,9-10,15-16,21H,7-8,11-13H2,1-5H3/t16-/m0/s1.
What are the key properties of (2S)-1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
(2S)-1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 337.46 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[cyclopropyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 93160983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).