1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol

C21H27NO2 — CID 46007539

IUPAC1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1ccccc1)Cc1ccc(C)cc1
InChIInChI=1S/C21H27NO2/c1-3-13-24-17-21(23)16-22(14-19-7-5-4-6-8-19)15-20-11-9-18(2)10-12-20/h3-12,21,23H,1,13-17H2,2H3
InChIKeyAEHFRCRWODBSBU-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.56
Rot. Bonds10

About 1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol

1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 46007539) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
PubChem CID46007539
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1ccccc1)Cc1ccc(C)cc1
InChIInChI=1S/C21H27NO2/c1-3-13-24-17-21(23)16-22(14-19-7-5-4-6-8-19)15-20-11-9-18(2)10-12-20/h3-12,21,23H,1,13-17H2,2H3
InChIKeyAEHFRCRWODBSBU-UHFFFAOYSA-N
XLogP3.56
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.56
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

(2S)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93163720
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46006868
1-[benzyl(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42836990
(2S)-1-[benzyl-[(2-fluorophenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93164335
1-[benzyl(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 24713252
(2R)-1-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93162198
(2R)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93163727
1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007442
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93163167
(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164962
(2S)-1-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93161088
1-[benzyl(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713638

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol (CID 46007539) is 1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CN(Cc1ccccc1)Cc1ccc(C)cc1.
What is the InChIKey of 1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is AEHFRCRWODBSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-3-13-24-17-21(23)16-22(14-19-7-5-4-6-8-19)15-20-11-9-18(2)10-12-20/h3-12,21,23H,1,13-17H2,2H3.
What are the key properties of 1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 325.45 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 46007539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).