N-(3-bromopropyl)-7-methoxy-N-propan-2-ylisoquinolin-1-amine

C16H21BrN2O — CID 106542939

IUPACN-(3-bromopropyl)-7-methoxy-N-propan-2-ylisoquinolin-1-amine
SMILESCOc1ccc2ccnc(N(CCCBr)C(C)C)c2c1
InChIInChI=1S/C16H21BrN2O/c1-12(2)19(10-4-8-17)16-15-11-14(20-3)6-5-13(15)7-9-18-16/h5-7,9,11-12H,4,8,10H2,1-3H3
InChIKeyZFYZYDHOOZVLDD-UHFFFAOYSA-N
MW337.26 g/mol
LogP4.24
Rot. Bonds6

About N-(3-bromopropyl)-7-methoxy-N-propan-2-ylisoquinolin-1-amine

N-(3-bromopropyl)-7-methoxy-N-propan-2-ylisoquinolin-1-amine (PubChem CID 106542939) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is N-(3-bromopropyl)-7-methoxy-N-propan-2-ylisoquinolin-1-amine.

Molecular Properties

Compound NameN-(3-bromopropyl)-7-methoxy-N-propan-2-ylisoquinolin-1-amine
PubChem CID106542939
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC NameN-(3-bromopropyl)-7-methoxy-N-propan-2-ylisoquinolin-1-amine
SMILESCOc1ccc2ccnc(N(CCCBr)C(C)C)c2c1
InChIInChI=1S/C16H21BrN2O/c1-12(2)19(10-4-8-17)16-15-11-14(20-3)6-5-13(15)7-9-18-16/h5-7,9,11-12H,4,8,10H2,1-3H3
InChIKeyZFYZYDHOOZVLDD-UHFFFAOYSA-N
XLogP4.24
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine
CID 106542836
N-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine
CID 107205211
N'-(2-aminoethyl)-N'-(7-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106542337
N'-(7-methoxyisoquinolin-1-yl)-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 106542308
1-[3-hydroxypropyl(propan-2-yl)amino]isoquinolin-7-ol
CID 106541399
N-(2-bromoethyl)-6-methoxy-N-(2-methoxyethyl)isoquinolin-1-amine
CID 106543060
2-[(6,7-dimethoxyisoquinolin-1-yl)-propan-2-ylamino]ethanol
CID 106541350
1-N-(7-methoxyisoquinolin-1-yl)-1-N,4-dimethylpentane-1,3-diamine
CID 106541030
2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid
CID 106536110
3-N-(7-methoxyisoquinolin-1-yl)-3-N-methylbutane-1,3-diamine
CID 106536587
2-[ethyl-(7-methoxyisoquinolin-1-yl)amino]acetic acid
CID 106536025
N-(3-bromopropyl)-N-propan-2-ylquinazolin-4-amine
CID 80674456

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-7-methoxy-N-propan-2-ylisoquinolin-1-amine?
The IUPAC name of N-(3-bromopropyl)-7-methoxy-N-propan-2-ylisoquinolin-1-amine (CID 106542939) is N-(3-bromopropyl)-7-methoxy-N-propan-2-ylisoquinolin-1-amine.
What is the SMILES notation for N-(3-bromopropyl)-7-methoxy-N-propan-2-ylisoquinolin-1-amine?
The canonical SMILES for N-(3-bromopropyl)-7-methoxy-N-propan-2-ylisoquinolin-1-amine is COc1ccc2ccnc(N(CCCBr)C(C)C)c2c1.
What is the InChIKey of N-(3-bromopropyl)-7-methoxy-N-propan-2-ylisoquinolin-1-amine?
The InChIKey is ZFYZYDHOOZVLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-12(2)19(10-4-8-17)16-15-11-14(20-3)6-5-13(15)7-9-18-16/h5-7,9,11-12H,4,8,10H2,1-3H3.
What are the key properties of N-(3-bromopropyl)-7-methoxy-N-propan-2-ylisoquinolin-1-amine?
N-(3-bromopropyl)-7-methoxy-N-propan-2-ylisoquinolin-1-amine has a molecular weight of 337.26 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-7-methoxy-N-propan-2-ylisoquinolin-1-amine is sourced from PubChem (CID 106542939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).