4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)isoquinolin-1-amine

C17H23ClN2 — CID 106769248

IUPAC4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)isoquinolin-1-amine
SMILESCCC(C)CN(CC)c1ncc(CCl)c2ccccc12
InChIInChI=1S/C17H23ClN2/c1-4-13(3)12-20(5-2)17-16-9-7-6-8-15(16)14(10-18)11-19-17/h6-9,11,13H,4-5,10,12H2,1-3H3
InChIKeyCAWLKMSEWZMYKG-UHFFFAOYSA-N
MW290.84 g/mol
LogP4.85
Rot. Bonds6

About 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)isoquinolin-1-amine

4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)isoquinolin-1-amine (PubChem CID 106769248) has the molecular formula C17H23ClN2 and a molecular weight of 290.84 g/mol. Its IUPAC name is 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)isoquinolin-1-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)isoquinolin-1-amine
PubChem CID106769248
Molecular FormulaC17H23ClN2
Molecular Weight290.84 g/mol
Exact Mass290.15
IUPAC Name4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)isoquinolin-1-amine
SMILESCCC(C)CN(CC)c1ncc(CCl)c2ccccc12
InChIInChI=1S/C17H23ClN2/c1-4-13(3)12-20(5-2)17-16-9-7-6-8-15(16)14(10-18)11-19-17/h6-9,11,13H,4-5,10,12H2,1-3H3
InChIKeyCAWLKMSEWZMYKG-UHFFFAOYSA-N
XLogP4.85
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.84
LogP ≤ 54.85
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-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine
CID 106775131
4-(aminomethyl)-N-methyl-N-(2-methylbutyl)isoquinolin-1-amine
CID 106775173
4-chloro-N-ethyl-N-(2-methylbutyl)phthalazin-1-amine
CID 79470782
4-(chloromethyl)-N-cyclopentyl-N-ethylisoquinolin-1-amine
CID 106768996
[1-[ethyl(propyl)amino]isoquinolin-4-yl]methanol
CID 106767974
3-N-ethyl-3-N-(2-methylbutyl)quinoxaline-2,3-diamine
CID 102986815
N-ethyl-4-(methylaminomethyl)-N-propylisoquinolin-1-amine
CID 106775114
3-(aminomethyl)-N-ethyl-5-fluoro-N-(2-methylbutyl)pyridin-2-amine
CID 114035397
5-chloro-N-ethyl-N-(2-methylbutyl)pyrimidin-2-amine
CID 133356912
4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine
CID 106769158
1-[2-[ethyl(2-methylbutyl)amino]-3-pyridinyl]ethanol
CID 114056156
5-bromo-2-N-ethyl-2-N-(2-methylbutyl)pyridine-2,3-diamine
CID 79478026

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)isoquinolin-1-amine?
The IUPAC name of 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)isoquinolin-1-amine (CID 106769248) is 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)isoquinolin-1-amine.
What is the SMILES notation for 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)isoquinolin-1-amine?
The canonical SMILES for 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)isoquinolin-1-amine is CCC(C)CN(CC)c1ncc(CCl)c2ccccc12.
What is the InChIKey of 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)isoquinolin-1-amine?
The InChIKey is CAWLKMSEWZMYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2/c1-4-13(3)12-20(5-2)17-16-9-7-6-8-15(16)14(10-18)11-19-17/h6-9,11,13H,4-5,10,12H2,1-3H3.
What are the key properties of 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)isoquinolin-1-amine?
4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)isoquinolin-1-amine has a molecular weight of 290.84 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-ethyl-N-(2-methylbutyl)isoquinolin-1-amine is sourced from PubChem (CID 106769248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).