N'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine

C14H18BrN3 — CID 106542301

IUPACN'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(CCN)c1nccc2c(Br)cccc12
InChIInChI=1S/C14H18BrN3/c1-10(2)18(9-7-16)14-12-4-3-5-13(15)11(12)6-8-17-14/h3-6,8,10H,7,9,16H2,1-2H3
InChIKeyQZVXWNNVETUNOW-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.17
Rot. Bonds4

About N'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine

N'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine (PubChem CID 106542301) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is N'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine
PubChem CID106542301
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC NameN'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(CCN)c1nccc2c(Br)cccc12
InChIInChI=1S/C14H18BrN3/c1-10(2)18(9-7-16)14-12-4-3-5-13(15)11(12)6-8-17-14/h3-6,8,10H,7,9,16H2,1-2H3
InChIKeyQZVXWNNVETUNOW-UHFFFAOYSA-N
XLogP3.17
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine
CID 106542837
3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 106537048
N'-(3-bromo-4-methyl-2-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 106878743
N'-(5-bromoisoquinolin-1-yl)-N'-cyclobutylpropane-1,3-diamine
CID 106543638
2-[(5-bromoisoquinolin-1-yl)-butylamino]ethanol
CID 106541425
N'-propan-2-yl-N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 55218815
3-[(5-bromoisoquinolin-1-yl)-methylamino]-N'-hydroxypropanimidamide
CID 106537032
3-[(5-bromoisoquinolin-1-yl)-methylamino]propanimidamide
CID 106537064
N-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine
CID 106543454
N-[2-(aminomethyl)cyclopentyl]-5-bromo-N-methylisoquinolin-1-amine
CID 106540789
methyl 3-[(5-bromoisoquinolin-1-yl)-ethylamino]propanoate
CID 106541921
1-N-(5-bromoisoquinolin-1-yl)-4-methylpentane-1,2-diamine
CID 107159352

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine (CID 106542301) is N'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine is CC(C)N(CCN)c1nccc2c(Br)cccc12.
What is the InChIKey of N'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is QZVXWNNVETUNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10(2)18(9-7-16)14-12-4-3-5-13(15)11(12)6-8-17-14/h3-6,8,10H,7,9,16H2,1-2H3.
What are the key properties of N'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine?
N'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 308.22 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 106542301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).