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

C22H31NO3 — CID 93163770

IUPAC(2S)-1-[[(2S)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCC[C@H](C)N(Cc1ccc(C)cc1)C[C@H](O)COc1ccc(OC)cc1
InChIInChI=1S/C22H31NO3/c1-5-18(3)23(14-19-8-6-17(2)7-9-19)15-20(24)16-26-22-12-10-21(25-4)11-13-22/h6-13,18,20,24H,5,14-16H2,1-4H3/t18-,20-/m0/s1
InChIKeyBMEANQPHAINZRF-ICSRJNTNSA-N
MW357.49 g/mol
LogP4.04
Rot. Bonds10

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

(2S)-1-[[(2S)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol (PubChem CID 93163770) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (2S)-1-[[(2S)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2S)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
PubChem CID93163770
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(2S)-1-[[(2S)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCC[C@H](C)N(Cc1ccc(C)cc1)C[C@H](O)COc1ccc(OC)cc1
InChIInChI=1S/C22H31NO3/c1-5-18(3)23(14-19-8-6-17(2)7-9-19)15-20(24)16-26-22-12-10-21(25-4)11-13-22/h6-13,18,20,24H,5,14-16H2,1-4H3/t18-,20-/m0/s1
InChIKeyBMEANQPHAINZRF-ICSRJNTNSA-N
XLogP4.04
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[butan-2-yl-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 24717348
1-[butan-2-yl-[(4-methoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007607
(2R)-1-[[(2R)-butan-2-yl]-[(4-methoxyphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 99729146
(2R)-1-[[(2R)-butan-2-yl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99732497
(2R)-1-[[(2R)-butan-2-yl]-[(3,4-dimethoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 99732492
1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717307
(2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 99732489
(2R)-1-[[(2R)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98628431
1-[butan-2-yl-[(4-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46007544
4-[[butan-2-yl-[(4-methoxyphenyl)methyl]amino]methyl]phenol
CID 143325081
(2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol
CID 93161850
1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(4-chlorophenoxy)propan-2-ol
CID 42682273

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[(2S)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol (CID 93163770) is (2S)-1-[[(2S)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[(2S)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[(2S)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol is CC[C@H](C)N(Cc1ccc(C)cc1)C[C@H](O)COc1ccc(OC)cc1.
What is the InChIKey of (2S)-1-[[(2S)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol?
The InChIKey is BMEANQPHAINZRF-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H31NO3/c1-5-18(3)23(14-19-8-6-17(2)7-9-19)15-20(24)16-26-22-12-10-21(25-4)11-13-22/h6-13,18,20,24H,5,14-16H2,1-4H3/t18-,20-/m0/s1.
What are the key properties of (2S)-1-[[(2S)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol?
(2S)-1-[[(2S)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol has a molecular weight of 357.49 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 93163770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).