2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol

C20H23N3O — CID 661833

IUPAC2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(CNc2nc3ccccc3n2C(C)C)c1O
InChIInChI=1S/C20H23N3O/c1-4-8-15-9-7-10-16(19(15)24)13-21-20-22-17-11-5-6-12-18(17)23(20)14(2)3/h4-7,9-12,14,24H,1,8,13H2,2-3H3,(H,21,22)
InChIKeyKVSQJRLYXTVULX-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.66
Rot. Bonds6

About 2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol

2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol (PubChem CID 661833) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol.

Molecular Properties

Compound Name2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
PubChem CID661833
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(CNc2nc3ccccc3n2C(C)C)c1O
InChIInChI=1S/C20H23N3O/c1-4-8-15-9-7-10-16(19(15)24)13-21-20-22-17-11-5-6-12-18(17)23(20)14(2)3/h4-7,9-12,14,24H,1,8,13H2,2-3H3,(H,21,22)
InChIKeyKVSQJRLYXTVULX-UHFFFAOYSA-N
XLogP4.66
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
CID 3816639
N-(anthracen-9-ylmethyl)-1-propan-2-ylbenzimidazol-2-amine
CID 3629415
N-[(2-chlorophenyl)methyl]-1-prop-2-enylbenzimidazol-2-amine
CID 7342826
2-[(4-bromoanilino)methyl]-6-prop-2-enylphenol
CID 753626
4-chloro-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
CID 951158
N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline
CID 60835044
1-(2-methylpropyl)-2-[(2-prop-2-enylphenoxy)methyl]benzimidazole
CID 18878080
2-methyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]propanamide
CID 17006187
2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol
CID 3442786
2-(2-methylbenzimidazol-1-yl)-N-prop-2-enylpropanamide
CID 78913706
N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide
CID 751074
N-[[1-(3-oxobutan-2-yl)benzimidazol-2-yl]methyl]prop-2-enamide
CID 16972351

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol?
The IUPAC name of 2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol (CID 661833) is 2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol.
What is the SMILES notation for 2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol?
The canonical SMILES for 2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol is C=CCc1cccc(CNc2nc3ccccc3n2C(C)C)c1O.
What is the InChIKey of 2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol?
The InChIKey is KVSQJRLYXTVULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-4-8-15-9-7-10-16(19(15)24)13-21-20-22-17-11-5-6-12-18(17)23(20)14(2)3/h4-7,9-12,14,24H,1,8,13H2,2-3H3,(H,21,22).
What are the key properties of 2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol?
2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol has a molecular weight of 321.42 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol is sourced from PubChem (CID 661833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).