1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C17H28N2 — CID 79907101

IUPAC1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC1CN(CCC(C)C)c2ccccc2CN1
InChIInChI=1S/C17H28N2/c1-4-7-16-13-19(11-10-14(2)3)17-9-6-5-8-15(17)12-18-16/h5-6,8-9,14,16,18H,4,7,10-13H2,1-3H3
InChIKeyMTXZSFPVIQWHPQ-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.81
Rot. Bonds5

About 1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79907101) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79907101
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC1CN(CCC(C)C)c2ccccc2CN1
InChIInChI=1S/C17H28N2/c1-4-7-16-13-19(11-10-14(2)3)17-9-6-5-8-15(17)12-18-16/h5-6,8-9,14,16,18H,4,7,10-13H2,1-3H3
InChIKeyMTXZSFPVIQWHPQ-UHFFFAOYSA-N
XLogP3.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79907101) is 1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCCC1CN(CCC(C)C)c2ccccc2CN1.
What is the InChIKey of 1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is MTXZSFPVIQWHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-4-7-16-13-19(11-10-14(2)3)17-9-6-5-8-15(17)12-18-16/h5-6,8-9,14,16,18H,4,7,10-13H2,1-3H3.
What are the key properties of 1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 260.43 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79907101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).