1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane

C12H23ClN2 — CID 107901910

IUPAC1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(C/C=C/Cl)CCCN1
InChIInChI=1S/C12H23ClN2/c1-11(2)9-12-10-15(7-3-5-13)8-4-6-14-12/h3,5,11-12,14H,4,6-10H2,1-2H3/b5-3+
InChIKeyIJZYLLKMAGOEMH-HWKANZROSA-N
MW230.78 g/mol
LogP2.45
Rot. Bonds4

About 1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane

1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane (PubChem CID 107901910) has the molecular formula C12H23ClN2 and a molecular weight of 230.78 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane
PubChem CID107901910
Molecular FormulaC12H23ClN2
Molecular Weight230.78 g/mol
Exact Mass230.15
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane
SMILESCC(C)CC1CN(C/C=C/Cl)CCCN1
InChIInChI=1S/C12H23ClN2/c1-11(2)9-12-10-15(7-3-5-13)8-4-6-14-12/h3,5,11-12,14H,4,6-10H2,1-2H3/b5-3+
InChIKeyIJZYLLKMAGOEMH-HWKANZROSA-N
XLogP2.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.78
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoropropyl)-3-(2-methylpropyl)-1,4-diazepane
CID 81113598
3-(2-methylpropyl)-1-(4-methylsulfanylbutyl)-1,4-diazepane
CID 113488331
1-[(1-cyclopropylcyclopropyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
CID 114095560
1-[2-(2,2-difluoroethoxy)ethyl]-3-(2-methylpropyl)-1,4-diazepane
CID 114127986
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64944188
1-[(E)-3-chloroprop-2-enyl]-3-methylpiperazine
CID 65448653
1-[(E)-3-chloroprop-2-enyl]-3-pyrrolidin-2-ylpiperidine
CID 60979508
3-(2-methylpropyl)-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane
CID 106432738
1-[2-(2-fluorophenyl)ethyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64942508
3-(2-methylpropyl)-1-(oxan-3-ylmethyl)-1,4-diazepane
CID 64950927
1-[3-(2-methoxyethoxy)propyl]-3-(2-methylpropyl)-1,4-diazepane
CID 103414477
1-(2-fluoroethyl)-3-(2-methylpropyl)piperazine
CID 80695147

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane (CID 107901910) is 1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane is CC(C)CC1CN(C/C=C/Cl)CCCN1.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane?
The InChIKey is IJZYLLKMAGOEMH-HWKANZROSA-N. The full InChI is InChI=1S/C12H23ClN2/c1-11(2)9-12-10-15(7-3-5-13)8-4-6-14-12/h3,5,11-12,14H,4,6-10H2,1-2H3/b5-3+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane?
1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane has a molecular weight of 230.78 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enyl]-3-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 107901910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).