N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine

C14H20ClN — CID 66394694

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine
SMILESCCCN(CCCl)CC1Cc2ccccc21
InChIInChI=1S/C14H20ClN/c1-2-8-16(9-7-15)11-13-10-12-5-3-4-6-14(12)13/h3-6,13H,2,7-11H2,1H3
InChIKeyPQOSELMECCTJGR-UHFFFAOYSA-N
MW237.77 g/mol
LogP3.28
Rot. Bonds6

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine (PubChem CID 66394694) has the molecular formula C14H20ClN and a molecular weight of 237.77 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine
PubChem CID66394694
Molecular FormulaC14H20ClN
Molecular Weight237.77 g/mol
Exact Mass237.13
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine
SMILESCCCN(CCCl)CC1Cc2ccccc21
InChIInChI=1S/C14H20ClN/c1-2-8-16(9-7-15)11-13-10-12-5-3-4-6-14(12)13/h3-6,13H,2,7-11H2,1H3
InChIKeyPQOSELMECCTJGR-UHFFFAOYSA-N
XLogP3.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.77
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106640830
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclobutanamine
CID 102861379
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclohexanamine
CID 66394307
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-methyloctan-1-amine
CID 23382324
methyl 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]acetate
CID 66394683
methyl 3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanoate
CID 66397204
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-bromoethyl)cyclobutanamine
CID 102861027
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
3-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(ethyl)amino]propanimidamide
CID 66418926
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-bromoethyl)cyclopentanamine
CID 80673360
N-(cyclopropylmethyl)-N-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)propan-1-amine
CID 65262416
N-methyl-N-[[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]methyl]propan-1-amine
CID 125481800

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine (CID 66394694) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine is CCCN(CCCl)CC1Cc2ccccc21.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine?
The InChIKey is PQOSELMECCTJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN/c1-2-8-16(9-7-15)11-13-10-12-5-3-4-6-14(12)13/h3-6,13H,2,7-11H2,1H3.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine has a molecular weight of 237.77 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine is sourced from PubChem (CID 66394694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).