N-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-methylbut-2-en-1-amine

C13H22ClN — CID 77051245

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-methylbut-2-en-1-amine
SMILESCN(CC=CCCl)CC1CC2CCC1C2
InChIInChI=1S/C13H22ClN/c1-15(7-3-2-6-14)10-13-9-11-4-5-12(13)8-11/h2-3,11-13H,4-10H2,1H3
InChIKeyRUGMEOKFPOXKBS-UHFFFAOYSA-N
MW227.78 g/mol
LogP3.15
Rot. Bonds5

About N-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-methylbut-2-en-1-amine

N-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-methylbut-2-en-1-amine (PubChem CID 77051245) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-methylbut-2-en-1-amine
PubChem CID77051245
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-methylbut-2-en-1-amine
SMILESCN(CC=CCCl)CC1CC2CCC1C2
InChIInChI=1S/C13H22ClN/c1-15(7-3-2-6-14)10-13-9-11-4-5-12(13)8-11/h2-3,11-13H,4-10H2,1H3
InChIKeyRUGMEOKFPOXKBS-UHFFFAOYSA-N
XLogP3.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 53.15
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-bicyclo[2.2.1]heptanylmethyl)-1-(3-chlorocyclobutyl)-N-methylmethanamine
CID 79550427
[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl-trifluoroboranuide
CID 63685558
1-N-(2-bicyclo[2.2.1]heptanylmethyl)-1-N,2,2,3-tetramethylbutane-1,3-diamine
CID 65267300
1-N-(2-bicyclo[2.2.1]heptanylmethyl)-1-N-methylpropane-1,2-diamine
CID 63681727
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-bromo-N-methylpropan-1-amine
CID 80667462
(1R,2S,4S)-2-(chloromethyl)bicyclo[2.2.1]heptane
CID 55301828
N'-(2-bicyclo[2.2.1]heptanylmethyl)-N-tert-butyl-N'-methylethane-1,2-diamine
CID 63683794
1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-N-ethyl-1-N,2-dimethylpropane-1,2-diamine
CID 63682697
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 63683180
N-(2-bicyclo[2.2.1]heptanylmethyl)-N-methyl-2-piperidin-4-yloxyethanamine
CID 55252371
methyl 3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]propanoate
CID 63684175
N'-(2-bicyclo[2.2.1]heptanylmethyl)-N-(cyclopropylmethyl)-N'-methylethane-1,2-diamine
CID 55232044

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-methylbut-2-en-1-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-methylbut-2-en-1-amine (CID 77051245) is N-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-methylbut-2-en-1-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-methylbut-2-en-1-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-methylbut-2-en-1-amine is CN(CC=CCCl)CC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-methylbut-2-en-1-amine?
The InChIKey is RUGMEOKFPOXKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN/c1-15(7-3-2-6-14)10-13-9-11-4-5-12(13)8-11/h2-3,11-13H,4-10H2,1H3.
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-methylbut-2-en-1-amine?
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-methylbut-2-en-1-amine has a molecular weight of 227.78 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-N-methylbut-2-en-1-amine is sourced from PubChem (CID 77051245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).