5-bromo-N-(4-chloro-1-methoxybutan-2-yl)isoquinolin-1-amine

C14H16BrClN2O — CID 106153795

IUPAC5-bromo-N-(4-chloro-1-methoxybutan-2-yl)isoquinolin-1-amine
SMILESCOCC(CCCl)Nc1nccc2c(Br)cccc12
InChIInChI=1S/C14H16BrClN2O/c1-19-9-10(5-7-16)18-14-12-3-2-4-13(15)11(12)6-8-17-14/h2-4,6,8,10H,5,7,9H2,1H3,(H,17,18)
InChIKeyQRDMYAKFUMFCON-UHFFFAOYSA-N
MW343.65 g/mol
LogP4.05
Rot. Bonds6

About 5-bromo-N-(4-chloro-1-methoxybutan-2-yl)isoquinolin-1-amine

5-bromo-N-(4-chloro-1-methoxybutan-2-yl)isoquinolin-1-amine (PubChem CID 106153795) has the molecular formula C14H16BrClN2O and a molecular weight of 343.65 g/mol. Its IUPAC name is 5-bromo-N-(4-chloro-1-methoxybutan-2-yl)isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-(4-chloro-1-methoxybutan-2-yl)isoquinolin-1-amine
PubChem CID106153795
Molecular FormulaC14H16BrClN2O
Molecular Weight343.65 g/mol
Exact Mass342.01
IUPAC Name5-bromo-N-(4-chloro-1-methoxybutan-2-yl)isoquinolin-1-amine
SMILESCOCC(CCCl)Nc1nccc2c(Br)cccc12
InChIInChI=1S/C14H16BrClN2O/c1-19-9-10(5-7-16)18-14-12-3-2-4-13(15)11(12)6-8-17-14/h2-4,6,8,10H,5,7,9H2,1H3,(H,17,18)
InChIKeyQRDMYAKFUMFCON-UHFFFAOYSA-N
XLogP4.05
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.65
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine
CID 106538805
5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine
CID 106542700
N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine
CID 114154936
2-N-(5-bromoisoquinolin-1-yl)pentane-1,2-diamine
CID 106540738
N-(4-chloro-1-methoxybutan-2-yl)-3-ethoxypyridin-2-amine
CID 106154134
N-(4-chloro-1-methoxybutan-2-yl)-3-methylpyrazin-2-amine
CID 106154077
5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine
CID 113346423
methyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate
CID 106541901
N-(4-chloro-1-methoxybutan-2-yl)-3-methylsulfonylpyridin-2-amine
CID 114150906
3-bromo-N-(4-chloro-1-methoxybutan-2-yl)pyridin-4-amine
CID 106154086
3-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrazin-2-one
CID 106154188
5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine
CID 103847031

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-chloro-1-methoxybutan-2-yl)isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-(4-chloro-1-methoxybutan-2-yl)isoquinolin-1-amine (CID 106153795) is 5-bromo-N-(4-chloro-1-methoxybutan-2-yl)isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-(4-chloro-1-methoxybutan-2-yl)isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-(4-chloro-1-methoxybutan-2-yl)isoquinolin-1-amine is COCC(CCCl)Nc1nccc2c(Br)cccc12.
What is the InChIKey of 5-bromo-N-(4-chloro-1-methoxybutan-2-yl)isoquinolin-1-amine?
The InChIKey is QRDMYAKFUMFCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O/c1-19-9-10(5-7-16)18-14-12-3-2-4-13(15)11(12)6-8-17-14/h2-4,6,8,10H,5,7,9H2,1H3,(H,17,18).
What are the key properties of 5-bromo-N-(4-chloro-1-methoxybutan-2-yl)isoquinolin-1-amine?
5-bromo-N-(4-chloro-1-methoxybutan-2-yl)isoquinolin-1-amine has a molecular weight of 343.65 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-chloro-1-methoxybutan-2-yl)isoquinolin-1-amine is sourced from PubChem (CID 106153795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).