3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol

C17H20N2O — CID 129372924

IUPAC3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol
SMILESC[C@@H]1CN(Cc2cccc(O)c2)c2ccccc2CN1
InChIInChI=1S/C17H20N2O/c1-13-11-19(12-14-5-4-7-16(20)9-14)17-8-3-2-6-15(17)10-18-13/h2-9,13,18,20H,10-12H2,1H3/t13-/m1/s1
InChIKeyLCFJZZQHVUQGAA-CYBMUJFWSA-N
MW268.36 g/mol
LogP2.89
Rot. Bonds2

About 3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol

3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol (PubChem CID 129372924) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol
PubChem CID129372924
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol
SMILESC[C@@H]1CN(Cc2cccc(O)c2)c2ccccc2CN1
InChIInChI=1S/C17H20N2O/c1-13-11-19(12-14-5-4-7-16(20)9-14)17-8-3-2-6-15(17)10-18-13/h2-9,13,18,20H,10-12H2,1H3/t13-/m1/s1
InChIKeyLCFJZZQHVUQGAA-CYBMUJFWSA-N
XLogP2.89
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile
CID 107388954
3-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenol
CID 82981195
1-[(4-chlorophenyl)methyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79015066
3-methyl-1-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79906498
3,7-dimethyl-1-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82249082
3-methyl-1-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907091
3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107389432
3-methyl-1-(pyrazin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107389084
3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907395
3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82245846
1-benzyl-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79910404
1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106733427

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol?
The IUPAC name of 3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol (CID 129372924) is 3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol?
The canonical SMILES for 3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol is C[C@@H]1CN(Cc2cccc(O)c2)c2ccccc2CN1.
What is the InChIKey of 3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol?
The InChIKey is LCFJZZQHVUQGAA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N2O/c1-13-11-19(12-14-5-4-7-16(20)9-14)17-8-3-2-6-15(17)10-18-13/h2-9,13,18,20H,10-12H2,1H3/t13-/m1/s1.
What are the key properties of 3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol?
3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol has a molecular weight of 268.36 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol is sourced from PubChem (CID 129372924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).