1-butyl-7-methyl-3-propyl-1,4-diazepane

C13H28N2 — CID 64870790

IUPAC1-butyl-7-methyl-3-propyl-1,4-diazepane
SMILESCCCCN1CC(CCC)NCCC1C
InChIInChI=1S/C13H28N2/c1-4-6-10-15-11-13(7-5-2)14-9-8-12(15)3/h12-14H,4-11H2,1-3H3
InChIKeyZPGGQKJXGGCMHC-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.64
Rot. Bonds5

About 1-butyl-7-methyl-3-propyl-1,4-diazepane

1-butyl-7-methyl-3-propyl-1,4-diazepane (PubChem CID 64870790) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 1-butyl-7-methyl-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-butyl-7-methyl-3-propyl-1,4-diazepane
PubChem CID64870790
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC Name1-butyl-7-methyl-3-propyl-1,4-diazepane
SMILESCCCCN1CC(CCC)NCCC1C
InChIInChI=1S/C13H28N2/c1-4-6-10-15-11-13(7-5-2)14-9-8-12(15)3/h12-14H,4-11H2,1-3H3
InChIKeyZPGGQKJXGGCMHC-UHFFFAOYSA-N
XLogP2.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-decyl-3-ethyl-7-methyl-1,4-diazepane
CID 64869451
7-methyl-1-(2-propan-2-yloxyethyl)-3-propyl-1,4-diazepane
CID 64871391
3,7-dimethyl-1-octyl-1,4-diazepane
CID 64870958
7-methyl-1-[(2-methyltetrazol-5-yl)methyl]-3-propyl-1,4-diazepane
CID 107056267
1-benzyl-7-methyl-3-propyl-1,4-diazepane
CID 64869815
1-(2-butoxyethyl)-2-methyl-5-propylpiperazine
CID 64846186
1-(2-fluoroethyl)-2-methyl-5-propylpiperazine
CID 80697266
1-butyl-2,5-dimethylpiperidine
CID 130702123
1-[(2,6-difluorophenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
CID 114934653
7-methyl-3-propyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64870012
1-[(5-fluoro-2-methylphenyl)methyl]-7-methyl-3-propyl-1,4-diazepane
CID 105375765
3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-7-methyl-1,4-diazepane
CID 103184619

Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-methyl-3-propyl-1,4-diazepane?
The IUPAC name of 1-butyl-7-methyl-3-propyl-1,4-diazepane (CID 64870790) is 1-butyl-7-methyl-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-butyl-7-methyl-3-propyl-1,4-diazepane?
The canonical SMILES for 1-butyl-7-methyl-3-propyl-1,4-diazepane is CCCCN1CC(CCC)NCCC1C.
What is the InChIKey of 1-butyl-7-methyl-3-propyl-1,4-diazepane?
The InChIKey is ZPGGQKJXGGCMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-4-6-10-15-11-13(7-5-2)14-9-8-12(15)3/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-butyl-7-methyl-3-propyl-1,4-diazepane?
1-butyl-7-methyl-3-propyl-1,4-diazepane has a molecular weight of 212.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-methyl-3-propyl-1,4-diazepane is sourced from PubChem (CID 64870790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).