3-(7-chloroisoquinolin-5-yl)-2,2-dimethylpropan-1-amine

C14H17ClN2 — CID 82576965

IUPAC3-(7-chloroisoquinolin-5-yl)-2,2-dimethylpropan-1-amine
SMILESCC(C)(CN)Cc1cc(Cl)cc2cnccc12
InChIInChI=1S/C14H17ClN2/c1-14(2,9-16)7-10-5-12(15)6-11-8-17-4-3-13(10)11/h3-6,8H,7,9,16H2,1-2H3
InChIKeyGCMHLQYSXRLCGZ-UHFFFAOYSA-N
MW248.76 g/mol
LogP3.42
Rot. Bonds3

About 3-(7-chloroisoquinolin-5-yl)-2,2-dimethylpropan-1-amine

3-(7-chloroisoquinolin-5-yl)-2,2-dimethylpropan-1-amine (PubChem CID 82576965) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 3-(7-chloroisoquinolin-5-yl)-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(7-chloroisoquinolin-5-yl)-2,2-dimethylpropan-1-amine
PubChem CID82576965
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name3-(7-chloroisoquinolin-5-yl)-2,2-dimethylpropan-1-amine
SMILESCC(C)(CN)Cc1cc(Cl)cc2cnccc12
InChIInChI=1S/C14H17ClN2/c1-14(2,9-16)7-10-5-12(15)6-11-8-17-4-3-13(10)11/h3-6,8H,7,9,16H2,1-2H3
InChIKeyGCMHLQYSXRLCGZ-UHFFFAOYSA-N
XLogP3.42
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-isoquinolin-5-yl-2,2-dimethylpropan-1-amine
CID 82576951
2-methyl-1-(7-methylisoquinolin-5-yl)propan-2-amine
CID 82577181
3-(4,6-dichloro-2-methylquinolin-8-yl)-2,2-dimethylpropan-1-amine
CID 82577142
3-(6-chloro-2,4-dimethylquinolin-8-yl)-2,2-dimethylpropan-1-amine
CID 82577016
1-(7-chloroisoquinolin-5-yl)ethanol
CID 82575893
2-isoquinolin-5-yl-2-methylpropan-1-amine
CID 81020773
3-(5,8-dichloro-2-methylquinolin-4-yl)-2,2-dimethylpropan-1-amine
CID 82577122
ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate
CID 82579891
2-[(3-chloro-4-pyridinyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine
CID 112566520
2-(3,5-dichlorophenyl)-2-methyl-3-pyridin-4-ylpropan-1-amine
CID 117049081
3-(3,4-dichlorophenyl)-2,2-dimethylpropan-1-amine
CID 62739590
2-fluoro-2-isoquinolin-5-ylpropan-1-amine
CID 112565254

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloroisoquinolin-5-yl)-2,2-dimethylpropan-1-amine?
The IUPAC name of 3-(7-chloroisoquinolin-5-yl)-2,2-dimethylpropan-1-amine (CID 82576965) is 3-(7-chloroisoquinolin-5-yl)-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-(7-chloroisoquinolin-5-yl)-2,2-dimethylpropan-1-amine?
The canonical SMILES for 3-(7-chloroisoquinolin-5-yl)-2,2-dimethylpropan-1-amine is CC(C)(CN)Cc1cc(Cl)cc2cnccc12.
What is the InChIKey of 3-(7-chloroisoquinolin-5-yl)-2,2-dimethylpropan-1-amine?
The InChIKey is GCMHLQYSXRLCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-14(2,9-16)7-10-5-12(15)6-11-8-17-4-3-13(10)11/h3-6,8H,7,9,16H2,1-2H3.
What are the key properties of 3-(7-chloroisoquinolin-5-yl)-2,2-dimethylpropan-1-amine?
3-(7-chloroisoquinolin-5-yl)-2,2-dimethylpropan-1-amine has a molecular weight of 248.76 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloroisoquinolin-5-yl)-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 82576965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).