2-(3-methylbutyl)-1,4-diazepane

C10H22N2 — CID 175901768

IUPAC2-(3-methylbutyl)-1,4-diazepane
SMILESCC(C)CCC1CNCCCN1
InChIInChI=1S/C10H22N2/c1-9(2)4-5-10-8-11-6-3-7-12-10/h9-12H,3-8H2,1-2H3
InChIKeyLRZMLMTYTHLXPP-UHFFFAOYSA-N
MW170.30 g/mol
LogP1.37
Rot. Bonds3

About 2-(3-methylbutyl)-1,4-diazepane

2-(3-methylbutyl)-1,4-diazepane (PubChem CID 175901768) has the molecular formula C10H22N2 and a molecular weight of 170.30 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1,4-diazepane.

Molecular Properties

Compound Name2-(3-methylbutyl)-1,4-diazepane
PubChem CID175901768
Molecular FormulaC10H22N2
Molecular Weight170.30 g/mol
Exact Mass170.18
IUPAC Name2-(3-methylbutyl)-1,4-diazepane
SMILESCC(C)CCC1CNCCCN1
InChIInChI=1S/C10H22N2/c1-9(2)4-5-10-8-11-6-3-7-12-10/h9-12H,3-8H2,1-2H3
InChIKeyLRZMLMTYTHLXPP-UHFFFAOYSA-N
XLogP1.37
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(3-methylbutyl)piperidine
CID 94379266
2-(1,4-diazepan-2-yl)-N-methylethanamine
CID 23090221
3-(1,4-diazepan-2-yl)propan-1-amine
CID 173025017
3-(3-methylbutyl)piperidine
CID 53409753
1,4,8,11-tetrazacyclotetradec-2-ylmethanol;tetrahydrobromide
CID 19755995
2-prop-2-enyl-(313C)1,4-diazepane
CID 173137374
2-(1,4-diazepan-2-yl)-N,N-dimethylacetamide
CID 23090231
(2R)-2-butylpiperazine
CID 11182666
2-[2-(3-methylbutoxy)ethyl]piperidine
CID 43149946
(2R)-2-[2-(3-methylbutoxy)ethyl]piperidine
CID 86313825
(2S)-1-piperazin-2-ylpropan-2-ol
CID 69210307
(2R)-2-(2-bromoethyl)piperazine
CID 69174498

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1,4-diazepane?
The IUPAC name of 2-(3-methylbutyl)-1,4-diazepane (CID 175901768) is 2-(3-methylbutyl)-1,4-diazepane.
What is the SMILES notation for 2-(3-methylbutyl)-1,4-diazepane?
The canonical SMILES for 2-(3-methylbutyl)-1,4-diazepane is CC(C)CCC1CNCCCN1.
What is the InChIKey of 2-(3-methylbutyl)-1,4-diazepane?
The InChIKey is LRZMLMTYTHLXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2/c1-9(2)4-5-10-8-11-6-3-7-12-10/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-1,4-diazepane?
2-(3-methylbutyl)-1,4-diazepane has a molecular weight of 170.30 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1,4-diazepane is sourced from PubChem (CID 175901768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).