N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclohexanamine

C12H22BrN — CID 107897735

IUPACN-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclohexanamine
SMILESC/C=C/CN(CCBr)C1CCCCC1
InChIInChI=1S/C12H22BrN/c1-2-3-10-14(11-9-13)12-7-5-4-6-8-12/h2-3,12H,4-11H2,1H3/b3-2+
InChIKeyFIXAVKVQWITVOE-NSCUHMNNSA-N
MW260.22 g/mol
LogP3.59
Rot. Bonds5

About N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclohexanamine

N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclohexanamine (PubChem CID 107897735) has the molecular formula C12H22BrN and a molecular weight of 260.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclohexanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclohexanamine
PubChem CID107897735
Molecular FormulaC12H22BrN
Molecular Weight260.22 g/mol
Exact Mass259.09
IUPAC NameN-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclohexanamine
SMILESC/C=C/CN(CCBr)C1CCCCC1
InChIInChI=1S/C12H22BrN/c1-2-3-10-14(11-9-13)12-7-5-4-6-8-12/h2-3,12H,4-11H2,1H3/b3-2+
InChIKeyFIXAVKVQWITVOE-NSCUHMNNSA-N
XLogP3.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 53.59
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-(2-bromoethyl)-N-prop-2-enylcyclopentanamine
CID 80672416
2-[[(E)-but-2-enyl]-cyclobutylamino]ethanol
CID 102676564
N-[(E)-but-2-enyl]-N-cyclohexylcyclohexanamine
CID 12968074
2-[but-2-enyl(cyclopentyl)amino]acetonitrile
CID 77037861
N-(2-bromoethyl)-N-(3,3-dimethylbutyl)cyclohexanamine
CID 80674486
2-[[(E)-but-2-enyl]-cyclopentylamino]acetic acid
CID 60835424
N'-(2-bromoethyl)-N'-cyclobutyl-N,N-dimethylethane-1,2-diamine
CID 102861077
N-(2-bromoethyl)-N-(cyclobutylmethyl)cyclopentanamine
CID 80672742
N'-(2-bromoethyl)-N'-cyclopentyl-N,N-dimethylpropane-1,3-diamine
CID 114526677
N-(2-bromoethyl)-N-(3-methylbut-2-enyl)cyclopropanamine
CID 107901105
N-[(E)-but-2-enyl]-N-propyloxan-3-amine
CID 143294392
N-(2-bromoethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]cyclohexanamine
CID 104567265

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclohexanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclohexanamine (CID 107897735) is N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclohexanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclohexanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclohexanamine is C/C=C/CN(CCBr)C1CCCCC1.
What is the InChIKey of N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclohexanamine?
The InChIKey is FIXAVKVQWITVOE-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H22BrN/c1-2-3-10-14(11-9-13)12-7-5-4-6-8-12/h2-3,12H,4-11H2,1H3/b3-2+.
What are the key properties of N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclohexanamine?
N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclohexanamine has a molecular weight of 260.22 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclohexanamine is sourced from PubChem (CID 107897735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).