N-[(E)-4-chlorobut-2-enyl]-N-(3-methylbutyl)cyclopropanamine

C12H22ClN — CID 78996930

IUPACN-[(E)-4-chlorobut-2-enyl]-N-(3-methylbutyl)cyclopropanamine
SMILESCC(C)CCN(C/C=C/CCl)C1CC1
InChIInChI=1S/C12H22ClN/c1-11(2)7-10-14(12-5-6-12)9-4-3-8-13/h3-4,11-12H,5-10H2,1-2H3/b4-3+
InChIKeyHFQQWEXMZVLRBV-ONEGZZNKSA-N
MW215.77 g/mol
LogP3.29
Rot. Bonds7

About N-[(E)-4-chlorobut-2-enyl]-N-(3-methylbutyl)cyclopropanamine

N-[(E)-4-chlorobut-2-enyl]-N-(3-methylbutyl)cyclopropanamine (PubChem CID 78996930) has the molecular formula C12H22ClN and a molecular weight of 215.77 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-N-(3-methylbutyl)cyclopropanamine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-N-(3-methylbutyl)cyclopropanamine
PubChem CID78996930
Molecular FormulaC12H22ClN
Molecular Weight215.77 g/mol
Exact Mass215.14
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-N-(3-methylbutyl)cyclopropanamine
SMILESCC(C)CCN(C/C=C/CCl)C1CC1
InChIInChI=1S/C12H22ClN/c1-11(2)7-10-14(12-5-6-12)9-4-3-8-13/h3-4,11-12H,5-10H2,1-2H3/b4-3+
InChIKeyHFQQWEXMZVLRBV-ONEGZZNKSA-N
XLogP3.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.77
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorobut-2-enyl)-N-ethylcyclohexanamine
CID 77051732
N'-cyclopropyl-2-methyl-N'-(3-methylbutyl)propane-1,3-diamine
CID 78973832
1-N-cyclopropyl-1-N-(3-methylbutyl)butane-1,2-diamine
CID 78974367
1-cyclopentyl-3-[cyclopropyl(3-methylbutyl)amino]propan-2-ol
CID 103159907
1-N-cyclopropyl-1-N-(3-methylbutyl)pentane-1,2-diamine
CID 78974349
3-[cyclopropyl(3-methylbutyl)amino]propanoic acid
CID 60839527
N-[2-(chloromethyl)prop-2-enyl]-N-(3-methylbutyl)cyclopentanamine
CID 103067923
N'-cyclopropyl-2-methyl-N'-(3-methylbutyl)pentane-1,5-diamine
CID 82684072
4-[bis(3-methylbutyl)amino]cyclohexan-1-one
CID 114011303
4-chloro-3-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline
CID 78973855
N'-cyclopropyl-N'-(3-methylbutyl)-2-methylidenepropane-1,3-diamine
CID 103070075
5-[cyclopropyl(3-methylbutyl)amino]pentan-2-one
CID 78974221

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-N-(3-methylbutyl)cyclopropanamine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-N-(3-methylbutyl)cyclopropanamine (CID 78996930) is N-[(E)-4-chlorobut-2-enyl]-N-(3-methylbutyl)cyclopropanamine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-N-(3-methylbutyl)cyclopropanamine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-N-(3-methylbutyl)cyclopropanamine is CC(C)CCN(C/C=C/CCl)C1CC1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-N-(3-methylbutyl)cyclopropanamine?
The InChIKey is HFQQWEXMZVLRBV-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H22ClN/c1-11(2)7-10-14(12-5-6-12)9-4-3-8-13/h3-4,11-12H,5-10H2,1-2H3/b4-3+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-N-(3-methylbutyl)cyclopropanamine?
N-[(E)-4-chlorobut-2-enyl]-N-(3-methylbutyl)cyclopropanamine has a molecular weight of 215.77 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-N-(3-methylbutyl)cyclopropanamine is sourced from PubChem (CID 78996930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).