1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol

C21H29NO2 — CID 24717307

IUPAC1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
SMILESCCC(C)N(Cc1cccc(C)c1)CC(O)COc1ccccc1
InChIInChI=1S/C21H29NO2/c1-4-18(3)22(14-19-10-8-9-17(2)13-19)15-20(23)16-24-21-11-6-5-7-12-21/h5-13,18,20,23H,4,14-16H2,1-3H3
InChIKeyLDZTXYQMLZPBLL-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.04
Rot. Bonds9

About 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol

1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol (PubChem CID 24717307) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
PubChem CID24717307
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
SMILESCCC(C)N(Cc1cccc(C)c1)CC(O)COc1ccccc1
InChIInChI=1S/C21H29NO2/c1-4-18(3)22(14-19-10-8-9-17(2)13-19)15-20(23)16-24-21-11-6-5-7-12-21/h5-13,18,20,23H,4,14-16H2,1-3H3
InChIKeyLDZTXYQMLZPBLL-UHFFFAOYSA-N
XLogP4.04
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 99732489
(2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 99732486
(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
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93163124
(2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-phenoxypropan-2-ol
CID 93161850
(2R)-1-[2-methoxyethyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93162983
(2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99732505
1-[(4-methoxyphenyl)methyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717291
1-(dibenzylamino)-3-(3-methylphenoxy)propan-2-ol
CID 2916434
(2S)-1-[[(2S)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93163770
1-[butan-2-yl-[(4-methylphenyl)methyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 24717348

Frequently Asked Questions

What is the IUPAC name of 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol (CID 24717307) is 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol is CCC(C)N(Cc1cccc(C)c1)CC(O)COc1ccccc1.
What is the InChIKey of 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol?
The InChIKey is LDZTXYQMLZPBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-4-18(3)22(14-19-10-8-9-17(2)13-19)15-20(23)16-24-21-11-6-5-7-12-21/h5-13,18,20,23H,4,14-16H2,1-3H3.
What are the key properties of 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol?
1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol has a molecular weight of 327.47 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 24717307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).