1-(3,3-dimethylbutyl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C19H32N2 — CID 79906504

IUPAC1-(3,3-dimethylbutyl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)CC1CN(CCC(C)(C)C)c2ccccc2CN1
InChIInChI=1S/C19H32N2/c1-15(2)12-17-14-21(11-10-19(3,4)5)18-9-7-6-8-16(18)13-20-17/h6-9,15,17,20H,10-14H2,1-5H3
InChIKeyGNBOUCKTQYZZCI-UHFFFAOYSA-N
MW288.48 g/mol
LogP4.45
Rot. Bonds4

About 1-(3,3-dimethylbutyl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(3,3-dimethylbutyl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79906504) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79906504
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name1-(3,3-dimethylbutyl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)CC1CN(CCC(C)(C)C)c2ccccc2CN1
InChIInChI=1S/C19H32N2/c1-15(2)12-17-14-21(11-10-19(3,4)5)18-9-7-6-8-16(18)13-20-17/h6-9,15,17,20H,10-14H2,1-5H3
InChIKeyGNBOUCKTQYZZCI-UHFFFAOYSA-N
XLogP4.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907101
1-(2-cyclopropylethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907406
1-(4-methoxybutan-2-yl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 116500032
1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106458901
(3R)-3-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 59084899
1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907717
3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106458896
3-ethyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79908305
1-(3-methylsulfonylpropyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907103
1-(2-ethylsulfonylethyl)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106733426
3-propyl-1-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907403
1-(3,3-dimethylbutyl)-2,5-bis(2-methylpropyl)piperazine
CID 64848550

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79906504) is 1-(3,3-dimethylbutyl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CC(C)CC1CN(CCC(C)(C)C)c2ccccc2CN1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is GNBOUCKTQYZZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2/c1-15(2)12-17-14-21(11-10-19(3,4)5)18-9-7-6-8-16(18)13-20-17/h6-9,15,17,20H,10-14H2,1-5H3.
What are the key properties of 1-(3,3-dimethylbutyl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(3,3-dimethylbutyl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 288.48 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79906504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).