N-[(E)-4-chlorobut-2-enyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine

C14H27ClN2 — CID 81430248

IUPACN-[(E)-4-chlorobut-2-enyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine
SMILESCN(CCCNC/C=C/CCl)C1CCCCC1
InChIInChI=1S/C14H27ClN2/c1-17(14-8-3-2-4-9-14)13-7-12-16-11-6-5-10-15/h5-6,14,16H,2-4,7-13H2,1H3/b6-5+
InChIKeyJRJWBUMTNRHGFD-AATRIKPKSA-N
MW258.84 g/mol
LogP3.03
Rot. Bonds8

About N-[(E)-4-chlorobut-2-enyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine

N-[(E)-4-chlorobut-2-enyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine (PubChem CID 81430248) has the molecular formula C14H27ClN2 and a molecular weight of 258.84 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine
PubChem CID81430248
Molecular FormulaC14H27ClN2
Molecular Weight258.84 g/mol
Exact Mass258.19
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine
SMILESCN(CCCNC/C=C/CCl)C1CCCCC1
InChIInChI=1S/C14H27ClN2/c1-17(14-8-3-2-4-9-14)13-7-12-16-11-6-5-10-15/h5-6,14,16H,2-4,7-13H2,1H3/b6-5+
InChIKeyJRJWBUMTNRHGFD-AATRIKPKSA-N
XLogP3.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.84
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[3-(cyclopropylamino)propyl]-N'-[3-[cyclopropyl(methyl)amino]propyl]but-2-ene-1,4-diamine
CID 67647532
ethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate
CID 80547560
N'-cyclopentyl-N'-methyl-N-propylpropane-1,3-diamine
CID 61386666
N-(6-chlorohexyl)-N-methylcycloheptanamine
CID 62228773
N'-cycloheptyl-N,N'-dimethylpropane-1,3-diamine
CID 61387268
N'-cyclohexyl-N'-methyl-N-(pyridin-4-ylmethyl)propane-1,3-diamine
CID 60733454
N'-cyclohexyl-N'-methyl-N-(3-methylbutyl)propane-1,3-diamine
CID 60732733
methyl 4-[3-[cyclohexyl(methyl)amino]propylamino]-2-methylbut-2-enoate
CID 103240517
N'-cyclohexyl-N'-methyl-N-(4,4,4-trifluorobutyl)propane-1,3-diamine
CID 115513573
N'-cyclopentyl-N'-methyl-N-(3-methylbut-2-enyl)ethane-1,2-diamine
CID 106547137
N'-cyclohexyl-N-(2,2-dimethoxyethyl)-N'-methylpropane-1,3-diamine
CID 63697606
N'-cyclohexyl-N-[(3,5-dimethylphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 63451944

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine (CID 81430248) is N-[(E)-4-chlorobut-2-enyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine is CN(CCCNC/C=C/CCl)C1CCCCC1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine?
The InChIKey is JRJWBUMTNRHGFD-AATRIKPKSA-N. The full InChI is InChI=1S/C14H27ClN2/c1-17(14-8-3-2-4-9-14)13-7-12-16-11-6-5-10-15/h5-6,14,16H,2-4,7-13H2,1H3/b6-5+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine?
N-[(E)-4-chlorobut-2-enyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine has a molecular weight of 258.84 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 81430248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).