1-butan-2-yl-4-cyclohexa-1,3-dien-1-yl-1,4-diazepane

C15H26N2 — CID 145305867

IUPAC1-butan-2-yl-4-cyclohexa-1,3-dien-1-yl-1,4-diazepane
SMILESCCC(C)N1CCCN(C2=CC=CCC2)CC1
InChIInChI=1S/C15H26N2/c1-3-14(2)16-10-7-11-17(13-12-16)15-8-5-4-6-9-15/h4-5,8,14H,3,6-7,9-13H2,1-2H3
InChIKeyAFTNFIIEXFILGZ-UHFFFAOYSA-N
MW234.39 g/mol
LogP3.03
Rot. Bonds3

About 1-butan-2-yl-4-cyclohexa-1,3-dien-1-yl-1,4-diazepane

1-butan-2-yl-4-cyclohexa-1,3-dien-1-yl-1,4-diazepane (PubChem CID 145305867) has the molecular formula C15H26N2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 1-butan-2-yl-4-cyclohexa-1,3-dien-1-yl-1,4-diazepane.

Molecular Properties

Compound Name1-butan-2-yl-4-cyclohexa-1,3-dien-1-yl-1,4-diazepane
PubChem CID145305867
Molecular FormulaC15H26N2
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC Name1-butan-2-yl-4-cyclohexa-1,3-dien-1-yl-1,4-diazepane
SMILESCCC(C)N1CCCN(C2=CC=CCC2)CC1
InChIInChI=1S/C15H26N2/c1-3-14(2)16-10-7-11-17(13-12-16)15-8-5-4-6-9-15/h4-5,8,14H,3,6-7,9-13H2,1-2H3
InChIKeyAFTNFIIEXFILGZ-UHFFFAOYSA-N
XLogP3.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-4,14-dimethyl-7,11-diazatricyclo[9.4.0.02,7]pentadeca-3,5,12,14-tetraene
CID 21605810
N-cyclohexa-1,5-dien-1-yl-N'-ethyl-N-methyl-N'-propan-2-ylethane-1,2-diamine
CID 68344028
4-butan-2-yl-1,1-dimethyl-3,7,8,9-tetrahydro-2H-cyclohepta[b]pyrazin-1-ium
CID 123143705
1-(4-Methylcyclohexa-1,5-dien-1-yl)-4-sulfanyl-1,4-diazepane
CID 123713461
1-Cyclohexa-1,3-dien-1-yl-4-methyl-1,4-diazepane
CID 129125449
4-N,4-N,14-N,14-N-tetramethyl-7,11-diazatricyclo[9.4.0.02,7]pentadeca-3,5,12,14-tetraene-4,14-diamine
CID 132155265
1-[(2E,4Z)-5,6-dimethylhepta-2,4,6-trien-2-yl]-4-methyl-1,4-diazepane
CID 137401337
(3S)-1-cyclohexa-1,5-dien-1-yl-N,N-dimethylpyrrolidin-3-amine
CID 141079612
(3R)-1-cyclohexa-1,5-dien-1-yl-N,N-dimethylpyrrolidin-3-amine
CID 141086222
2-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,2-N-trimethylpropane-1,2-diamine
CID 141086267
1-Cyclohexa-1,3-dien-1-yl-4-propan-2-yl-1,4-diazepane
CID 141126783
(2S)-1-cyclohexa-1,3-dien-1-yl-2-methyl-4-propan-2-ylpiperazine
CID 141126800

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-cyclohexa-1,3-dien-1-yl-1,4-diazepane?
The IUPAC name of 1-butan-2-yl-4-cyclohexa-1,3-dien-1-yl-1,4-diazepane (CID 145305867) is 1-butan-2-yl-4-cyclohexa-1,3-dien-1-yl-1,4-diazepane.
What is the SMILES notation for 1-butan-2-yl-4-cyclohexa-1,3-dien-1-yl-1,4-diazepane?
The canonical SMILES for 1-butan-2-yl-4-cyclohexa-1,3-dien-1-yl-1,4-diazepane is CCC(C)N1CCCN(C2=CC=CCC2)CC1.
What is the InChIKey of 1-butan-2-yl-4-cyclohexa-1,3-dien-1-yl-1,4-diazepane?
The InChIKey is AFTNFIIEXFILGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2/c1-3-14(2)16-10-7-11-17(13-12-16)15-8-5-4-6-9-15/h4-5,8,14H,3,6-7,9-13H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-cyclohexa-1,3-dien-1-yl-1,4-diazepane?
1-butan-2-yl-4-cyclohexa-1,3-dien-1-yl-1,4-diazepane has a molecular weight of 234.39 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-cyclohexa-1,3-dien-1-yl-1,4-diazepane is sourced from PubChem (CID 145305867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).