(2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol

C21H28ClNO2 — CID 99732489

IUPAC(2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
SMILESCC[C@@H](C)N(Cc1cccc(C)c1)C[C@@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H28ClNO2/c1-4-17(3)23(13-18-7-5-6-16(2)12-18)14-20(24)15-25-21-10-8-19(22)9-11-21/h5-12,17,20,24H,4,13-15H2,1-3H3/t17-,20-/m1/s1
InChIKeyIBJNXAISHPAMLM-YLJYHZDGSA-N
MW361.91 g/mol
LogP4.69
Rot. Bonds9

About (2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol

(2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol (PubChem CID 99732489) has the molecular formula C21H28ClNO2 and a molecular weight of 361.91 g/mol. Its IUPAC name is (2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
PubChem CID99732489
Molecular FormulaC21H28ClNO2
Molecular Weight361.91 g/mol
Exact Mass361.18
IUPAC Name(2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
SMILESCC[C@@H](C)N(Cc1cccc(C)c1)C[C@@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C21H28ClNO2/c1-4-17(3)23(13-18-7-5-6-16(2)12-18)14-20(24)15-25-21-10-8-19(22)9-11-21/h5-12,17,20,24H,4,13-15H2,1-3H3/t17-,20-/m1/s1
InChIKeyIBJNXAISHPAMLM-YLJYHZDGSA-N
XLogP4.69
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.91
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol with MolForge

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Related Compounds

1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717307
(2R)-1-[[(2R)-butan-2-yl]-[(3,4-dimethoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 99732492
(2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 99732486
1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(4-chlorophenoxy)propan-2-ol
CID 42682273
(2S)-1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 93162109
1-[butan-2-yl-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 24717348
(2S)-1-[[(2S)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93163770
(2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 93147397
(2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 125487705
1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol
CID 42682271
1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 42682308
(2S)-1-(4-methoxyphenoxy)-3-[3-methylbutyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 93163150

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol (CID 99732489) is (2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol is CC[C@@H](C)N(Cc1cccc(C)c1)C[C@@H](O)COc1ccc(Cl)cc1.
What is the InChIKey of (2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol?
The InChIKey is IBJNXAISHPAMLM-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H28ClNO2/c1-4-17(3)23(13-18-7-5-6-16(2)12-18)14-20(24)15-25-21-10-8-19(22)9-11-21/h5-12,17,20,24H,4,13-15H2,1-3H3/t17-,20-/m1/s1.
What are the key properties of (2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol?
(2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol has a molecular weight of 361.91 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol is sourced from PubChem (CID 99732489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).