(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol

C19H31NO2 — CID 93163167

IUPAC(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)CN(CCC(C)C)Cc1cccc(C)c1
InChIInChI=1S/C19H31NO2/c1-5-11-22-15-19(21)14-20(10-9-16(2)3)13-18-8-6-7-17(4)12-18/h5-8,12,16,19,21H,1,9-11,13-15H2,2-4H3/t19-/m1/s1
InChIKeyVSCOAIZFSBQVKU-LJQANCHMSA-N
MW305.46 g/mol
LogP3.41
Rot. Bonds11

About (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol

(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93163167) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
PubChem CID93163167
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)CN(CCC(C)C)Cc1cccc(C)c1
InChIInChI=1S/C19H31NO2/c1-5-11-22-15-19(21)14-20(10-9-16(2)3)13-18-8-6-7-17(4)12-18/h5-8,12,16,19,21H,1,9-11,13-15H2,2-4H3/t19-/m1/s1
InChIKeyVSCOAIZFSBQVKU-LJQANCHMSA-N
XLogP3.41
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007442
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93163124
(2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]butan-2-ol
CID 93163155
(2S)-1-(4-methoxyphenoxy)-3-[3-methylbutyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 93163150
(2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 93163145
1-[(3-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 46007409
1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007539
1-[(3-methylphenyl)methyl-propylamino]pentan-2-ol
CID 46007418
1-[benzyl(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42836990
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol
CID 93162945
(2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93162198
(2S)-1-[2-methylpropyl(thiophen-3-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93162458

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol (CID 93163167) is (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@H](O)CN(CCC(C)C)Cc1cccc(C)c1.
What is the InChIKey of (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is VSCOAIZFSBQVKU-LJQANCHMSA-N. The full InChI is InChI=1S/C19H31NO2/c1-5-11-22-15-19(21)14-20(10-9-16(2)3)13-18-8-6-7-17(4)12-18/h5-8,12,16,19,21H,1,9-11,13-15H2,2-4H3/t19-/m1/s1.
What are the key properties of (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 305.46 g/mol, XLogP of 3.41, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93163167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).