4-(chloromethyl)-N-cyclopentyl-N-ethylisoquinolin-1-amine

C17H21ClN2 — CID 106768996

IUPAC4-(chloromethyl)-N-cyclopentyl-N-ethylisoquinolin-1-amine
SMILESCCN(c1ncc(CCl)c2ccccc12)C1CCCC1
InChIInChI=1S/C17H21ClN2/c1-2-20(14-7-3-4-8-14)17-16-10-6-5-9-15(16)13(11-18)12-19-17/h5-6,9-10,12,14H,2-4,7-8,11H2,1H3
InChIKeyFXNZFFXYKXHVMS-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.74
Rot. Bonds4

About 4-(chloromethyl)-N-cyclopentyl-N-ethylisoquinolin-1-amine

4-(chloromethyl)-N-cyclopentyl-N-ethylisoquinolin-1-amine (PubChem CID 106768996) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 4-(chloromethyl)-N-cyclopentyl-N-ethylisoquinolin-1-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-cyclopentyl-N-ethylisoquinolin-1-amine
PubChem CID106768996
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name4-(chloromethyl)-N-cyclopentyl-N-ethylisoquinolin-1-amine
SMILESCCN(c1ncc(CCl)c2ccccc12)C1CCCC1
InChIInChI=1S/C17H21ClN2/c1-2-20(14-7-3-4-8-14)17-16-10-6-5-9-15(16)13(11-18)12-19-17/h5-6,9-10,12,14H,2-4,7-8,11H2,1H3
InChIKeyFXNZFFXYKXHVMS-UHFFFAOYSA-N
XLogP4.74
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine
CID 106769158
N-cyclopropyl-N-ethyl-4-(propylaminomethyl)isoquinolin-1-amine
CID 106775153
3-(chloromethyl)-N-cyclopentyl-N-ethylquinolin-2-amine
CID 43541407
4-(aminomethyl)-N-cyclopentyl-N-methylisoquinolin-1-amine
CID 106775058
[1-[butyl(cyclopropyl)amino]isoquinolin-4-yl]methanol
CID 106768094
4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)isoquinolin-1-amine
CID 106769248
4-(chloromethyl)-N-cyclopropyl-N-ethyl-3-fluoropyridin-2-amine
CID 105383476
N-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine
CID 102740457
N-(2-chloroethyl)-N-cyclohexyl-4-methylphthalazin-1-amine
CID 63388318
4-(chloromethyl)-N-cyclopentyl-N-ethyl-3-methylaniline
CID 55222345
3-chloro-2-(chloromethyl)-N-cyclopentyl-N-ethylaniline
CID 43541411
3-(chloromethyl)-N-cyclopropyl-N-ethylimidazo[1,2-a]pyridin-2-amine
CID 43478225

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-cyclopentyl-N-ethylisoquinolin-1-amine?
The IUPAC name of 4-(chloromethyl)-N-cyclopentyl-N-ethylisoquinolin-1-amine (CID 106768996) is 4-(chloromethyl)-N-cyclopentyl-N-ethylisoquinolin-1-amine.
What is the SMILES notation for 4-(chloromethyl)-N-cyclopentyl-N-ethylisoquinolin-1-amine?
The canonical SMILES for 4-(chloromethyl)-N-cyclopentyl-N-ethylisoquinolin-1-amine is CCN(c1ncc(CCl)c2ccccc12)C1CCCC1.
What is the InChIKey of 4-(chloromethyl)-N-cyclopentyl-N-ethylisoquinolin-1-amine?
The InChIKey is FXNZFFXYKXHVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-2-20(14-7-3-4-8-14)17-16-10-6-5-9-15(16)13(11-18)12-19-17/h5-6,9-10,12,14H,2-4,7-8,11H2,1H3.
What are the key properties of 4-(chloromethyl)-N-cyclopentyl-N-ethylisoquinolin-1-amine?
4-(chloromethyl)-N-cyclopentyl-N-ethylisoquinolin-1-amine has a molecular weight of 288.82 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-cyclopentyl-N-ethylisoquinolin-1-amine is sourced from PubChem (CID 106768996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).