(2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol

C21H28ClNO2 — CID 93147397

IUPAC(2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol
SMILESCc1ccc(C)c(CN(C[C@H](O)COc2ccc(Cl)cc2)C(C)C)c1
InChIInChI=1S/C21H28ClNO2/c1-15(2)23(12-18-11-16(3)5-6-17(18)4)13-20(24)14-25-21-9-7-19(22)8-10-21/h5-11,15,20,24H,12-14H2,1-4H3/t20-/m0/s1
InChIKeyPWEUVQMDKXESMX-FQEVSTJZSA-N
MW361.91 g/mol
LogP4.61
Rot. Bonds8

About (2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol

(2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol (PubChem CID 93147397) has the molecular formula C21H28ClNO2 and a molecular weight of 361.91 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol
PubChem CID93147397
Molecular FormulaC21H28ClNO2
Molecular Weight361.91 g/mol
Exact Mass361.18
IUPAC Name(2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol
SMILESCc1ccc(C)c(CN(C[C@H](O)COc2ccc(Cl)cc2)C(C)C)c1
InChIInChI=1S/C21H28ClNO2/c1-15(2)23(12-18-11-16(3)5-6-17(18)4)13-20(24)14-25-21-9-7-19(22)8-10-21/h5-11,15,20,24H,12-14H2,1-4H3/t20-/m0/s1
InChIKeyPWEUVQMDKXESMX-FQEVSTJZSA-N
XLogP4.61
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.91
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93164699
(2S)-1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 93162109
(2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 99732489
(2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93164686
1-(2-chloro-4-methylphenyl)-3-(4-chlorophenoxy)propan-2-ol
CID 106868107
(2R)-1-[(2-fluorophenyl)methyl-propan-2-ylamino]-3-phenoxypropan-2-ol
CID 93164345
1-(2,4-dimethylphenoxy)-3-[2-hydroxypropyl(propan-2-yl)amino]propan-2-ol
CID 111107864
1-[(2,4-difluorophenyl)methyl-propan-2-ylamino]-3-phenoxypropan-2-ol
CID 42682400
(2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 125487705
1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-3-(4-methylphenoxy)propan-2-ol
CID 78820773
1-(4-chlorophenoxy)-3-[(2,4-dimethylphenyl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol
CID 42682313
1-(4-chlorophenoxy)-3-(4-methylphenyl)propan-2-ol
CID 105077329

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol?
The IUPAC name of (2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol (CID 93147397) is (2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol?
The canonical SMILES for (2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol is Cc1ccc(C)c(CN(C[C@H](O)COc2ccc(Cl)cc2)C(C)C)c1.
What is the InChIKey of (2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol?
The InChIKey is PWEUVQMDKXESMX-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H28ClNO2/c1-15(2)23(12-18-11-16(3)5-6-17(18)4)13-20(24)14-25-21-9-7-19(22)8-10-21/h5-11,15,20,24H,12-14H2,1-4H3/t20-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol?
(2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol has a molecular weight of 361.91 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol is sourced from PubChem (CID 93147397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).