3-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-ol

C14H22N2O — CID 111462384

IUPAC3-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-ol
SMILESCC1CN(C)c2ccccc2N(CCCO)C1
InChIInChI=1S/C14H22N2O/c1-12-10-15(2)13-6-3-4-7-14(13)16(11-12)8-5-9-17/h3-4,6-7,12,17H,5,8-11H2,1-2H3
InChIKeyQRAQVMXTTSSSSU-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.96
Rot. Bonds3

About 3-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-ol

3-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-ol (PubChem CID 111462384) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 3-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-ol.

Molecular Properties

Compound Name3-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-ol
PubChem CID111462384
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name3-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-ol
SMILESCC1CN(C)c2ccccc2N(CCCO)C1
InChIInChI=1S/C14H22N2O/c1-12-10-15(2)13-6-3-4-7-14(13)16(11-12)8-5-9-17/h3-4,6-7,12,17H,5,8-11H2,1-2H3
InChIKeyQRAQVMXTTSSSSU-UHFFFAOYSA-N
XLogP1.96
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methyl-2,3-dihydroindol-1-yl)butan-1-ol
CID 110931658
2-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-N-(methylcarbamoyl)acetamide
CID 71999771
1-methyl-3-[3-(3-methyl-2H-benzimidazol-1-yl)propyl]-2H-benzimidazole
CID 71350000
2-[(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 71999769
(3S)-1,3-dimethyl-5-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodiazepine
CID 124854518
3-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)propan-1-ol
CID 3590448
1-(4-bromobutyl)-3-methyl-3,4-dihydro-2H-quinoline
CID 63447089
(3S)-1,3-dimethyl-3,4-dihydro-2H-quinoline
CID 40526138
5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-1-amine
CID 63404154
1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one
CID 96509929
2-[[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 124572650
1-butyl-3-methyl-2H-benzimidazole;hydrofluoride
CID 173351817

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-ol?
The IUPAC name of 3-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-ol (CID 111462384) is 3-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-ol.
What is the SMILES notation for 3-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-ol?
The canonical SMILES for 3-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-ol is CC1CN(C)c2ccccc2N(CCCO)C1.
What is the InChIKey of 3-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-ol?
The InChIKey is QRAQVMXTTSSSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-12-10-15(2)13-6-3-4-7-14(13)16(11-12)8-5-9-17/h3-4,6-7,12,17H,5,8-11H2,1-2H3.
What are the key properties of 3-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-ol?
3-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-ol has a molecular weight of 234.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-ol is sourced from PubChem (CID 111462384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).