1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol

C23H33NO3 — CID 42682221

IUPAC1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCOCCCN(Cc1cc(C)ccc1C)CC(O)COc1ccccc1C
InChIInChI=1S/C23H33NO3/c1-18-10-11-19(2)21(14-18)15-24(12-7-13-26-4)16-22(25)17-27-23-9-6-5-8-20(23)3/h5-6,8-11,14,22,25H,7,12-13,15-17H2,1-4H3
InChIKeyCMHGXZHWBKFDBO-UHFFFAOYSA-N
MW371.52 g/mol
LogP3.89
Rot. Bonds11

About 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol

1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 42682221) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID42682221
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCOCCCN(Cc1cc(C)ccc1C)CC(O)COc1ccccc1C
InChIInChI=1S/C23H33NO3/c1-18-10-11-19(2)21(14-18)15-24(12-7-13-26-4)16-22(25)17-27-23-9-6-5-8-20(23)3/h5-6,8-11,14,22,25H,7,12-13,15-17H2,1-4H3
InChIKeyCMHGXZHWBKFDBO-UHFFFAOYSA-N
XLogP3.89
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(2,5-dimethylphenyl)methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol
CID 93161722
1-[(2,4-dimethylphenyl)methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol
CID 42682310
1-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 24713399
1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 42682220
(2R)-1-[(2,5-dimethylphenyl)methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93161684
(2R)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93163727
(2R)-1-[3-methoxypropyl-[(2-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93162755
1-[3-methoxypropyl-[(2-methylphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 24717320
1-[bis(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 3843080
(2S)-1-[butyl(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 95231993
(2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 93161495
1-[(3,5-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 46006745

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol (CID 42682221) is 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol is COCCCN(Cc1cc(C)ccc1C)CC(O)COc1ccccc1C.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is CMHGXZHWBKFDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3/c1-18-10-11-19(2)21(14-18)15-24(12-7-13-26-4)16-22(25)17-27-23-9-6-5-8-20(23)3/h5-6,8-11,14,22,25H,7,12-13,15-17H2,1-4H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol?
1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 371.52 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 42682221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).