1-butyl-1,4-diazepane;ethane

C13H32N2 — CID 168976024

IUPAC1-butyl-1,4-diazepane;ethane
SMILESCC.CC.CCCCN1CCCNCC1
InChIInChI=1S/C9H20N2.2C2H6/c1-2-3-7-11-8-4-5-10-6-9-11;2*1-2/h10H,2-9H2,1H3;2*1-2H3
InChIKeyHXSZFBJKKSXHSZ-UHFFFAOYSA-N
MW216.41 g/mol
LogP3.13
Rot. Bonds3

About 1-butyl-1,4-diazepane;ethane

1-butyl-1,4-diazepane;ethane (PubChem CID 168976024) has the molecular formula C13H32N2 and a molecular weight of 216.41 g/mol. Its IUPAC name is 1-butyl-1,4-diazepane;ethane.

Molecular Properties

Compound Name1-butyl-1,4-diazepane;ethane
PubChem CID168976024
Molecular FormulaC13H32N2
Molecular Weight216.41 g/mol
Exact Mass216.26
IUPAC Name1-butyl-1,4-diazepane;ethane
SMILESCC.CC.CCCCN1CCCNCC1
InChIInChI=1S/C9H20N2.2C2H6/c1-2-3-7-11-8-4-5-10-6-9-11;2*1-2/h10H,2-9H2,1H3;2*1-2H3
InChIKeyHXSZFBJKKSXHSZ-UHFFFAOYSA-N
XLogP3.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-heptyl-1,4,8,11-tetrazacyclotetradecane
CID 101356970
ethane;1-octylpiperazine
CID 144711845
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,4-diazepane
CID 104560345
3-(1,4-diazepan-1-yl)-N,N-diethylpropan-1-amine
CID 56965528
1-tricosylpiperazine
CID 130183651
1-butylazetidine;ethane
CID 143628082
1-pentylpiperidine;pyrrolidine
CID 69027489
1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
diazanium;1-docosylpiperazine;dibromide
CID 157305429
3-(1,4-diazepan-1-yl)-N-methylpropan-1-amine;ethane;molecular hydrogen
CID 142021934
octakis(hexadecane);2-[1-(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol;2-[4-(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-1-yl]ethanol;2-[12-(2-hydroxyethyl)-1,4,8,12-tetrazacyclopentadec-8-yl]ethanol;2-(1,4,8,12-tetrazacyclopentadec-1-yl)ethanol;2-(1,4,8,12-tetrazacyclopentadec-8-yl)ethanol
CID 159348371
2-[4,8-bis(2-hydroxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanol;dodecakis(heptadecane);2-[4-(2-hydroxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanol;2-[11-(2-hydroxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanol;2-(1,4,8,11-tetrazacyclotetradec-1-yl)ethanol;2-[4,8,11-tris(2-hydroxyethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]ethanol
CID 158360300

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,4-diazepane;ethane?
The IUPAC name of 1-butyl-1,4-diazepane;ethane (CID 168976024) is 1-butyl-1,4-diazepane;ethane.
What is the SMILES notation for 1-butyl-1,4-diazepane;ethane?
The canonical SMILES for 1-butyl-1,4-diazepane;ethane is CC.CC.CCCCN1CCCNCC1.
What is the InChIKey of 1-butyl-1,4-diazepane;ethane?
The InChIKey is HXSZFBJKKSXHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2.2C2H6/c1-2-3-7-11-8-4-5-10-6-9-11;2*1-2/h10H,2-9H2,1H3;2*1-2H3.
What are the key properties of 1-butyl-1,4-diazepane;ethane?
1-butyl-1,4-diazepane;ethane has a molecular weight of 216.41 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,4-diazepane;ethane is sourced from PubChem (CID 168976024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).