N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine

C14H17ClN2O2 — CID 114154936

IUPACN-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine
SMILESCOCC(CCl)Nc1nccc2c(OC)cccc12
InChIInChI=1S/C14H17ClN2O2/c1-18-9-10(8-15)17-14-12-4-3-5-13(19-2)11(12)6-7-16-14/h3-7,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyKLTOWRHBQJGTNY-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.91
Rot. Bonds6

About N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine

N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine (PubChem CID 114154936) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine
PubChem CID114154936
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC NameN-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine
SMILESCOCC(CCl)Nc1nccc2c(OC)cccc12
InChIInChI=1S/C14H17ClN2O2/c1-18-9-10(8-15)17-14-12-4-3-5-13(19-2)11(12)6-7-16-14/h3-7,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyKLTOWRHBQJGTNY-UHFFFAOYSA-N
XLogP2.91
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-N-pentan-3-ylisoquinolin-1-amine
CID 106537189
5-methoxy-N-(4-methoxybutan-2-yl)isoquinolin-1-amine
CID 106538806
N-(5-chloropentan-2-yl)-5-methoxyisoquinolin-1-amine
CID 106542822
5-bromo-N-(4-chloro-1-methoxybutan-2-yl)isoquinolin-1-amine
CID 106153795
N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine
CID 106542642
methyl 2-[(5-methoxyisoquinolin-1-yl)amino]-3-methylbutanoate
CID 106536071
N-heptan-2-yl-5-methoxyisoquinolin-1-amine
CID 106538014
N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 107389937
3-[(5-methoxyisoquinolin-1-yl)amino]butanamide
CID 106539785
3-methoxy-N-(1-methoxybutan-2-yl)pyridin-2-amine
CID 115923094
N-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine
CID 106542749
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-methoxyisoquinolin-1-amine
CID 106538035

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine?
The IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine (CID 114154936) is N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine?
The canonical SMILES for N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine is COCC(CCl)Nc1nccc2c(OC)cccc12.
What is the InChIKey of N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine?
The InChIKey is KLTOWRHBQJGTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-18-9-10(8-15)17-14-12-4-3-5-13(19-2)11(12)6-7-16-14/h3-7,10H,8-9H2,1-2H3,(H,16,17).
What are the key properties of N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine?
N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine has a molecular weight of 280.76 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine is sourced from PubChem (CID 114154936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).