N-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine

C16H17ClN4O2 — CID 133377193

IUPACN-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCCN1CCc2c(cccc2Nc2ncc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C16H17ClN4O2/c1-2-20-7-6-13-11(10-20)4-3-5-15(13)19-16-14(17)8-12(9-18-16)21(22)23/h3-5,8-9H,2,6-7,10H2,1H3,(H,18,19)
InChIKeyBUJIYWISJRHSAD-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.76
Rot. Bonds4

About N-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine

N-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 133377193) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is N-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound NameN-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID133377193
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC NameN-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine
SMILESCCN1CCc2c(cccc2Nc2ncc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C16H17ClN4O2/c1-2-20-7-6-13-11(10-20)4-3-5-15(13)19-16-14(17)8-12(9-18-16)21(22)23/h3-5,8-9H,2,6-7,10H2,1H3,(H,18,19)
InChIKeyBUJIYWISJRHSAD-UHFFFAOYSA-N
XLogP3.76
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-nitropyrimidine-2,4-diamine
CID 133377160
N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-8-nitroisoquinolin-5-amine
CID 133377179
1-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-3-nitrophenyl]ethanone
CID 133377180
3-chloro-N-(5-methyl-1-phenylpyrazol-4-yl)-5-nitropyridin-2-amine
CID 133387375
N-(2-chlorophenyl)-3,5-dinitropyridin-2-amine
CID 2837278
2-ethyl-N-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 133377188
N-[3-(benzylsulfinylmethyl)phenyl]-3-chloro-5-nitropyridin-2-amine
CID 133304591
5-bromo-3-chloro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyridin-2-amine
CID 103583036
1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol
CID 133326381
[5-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,3-dihydroindol-1-yl]-pyridin-3-ylmethanone
CID 133304348
3-chloro-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]-5-nitropyridin-2-amine
CID 133309856
2-cyclopropyl-N-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-6-methylpyrimidine-4-carboxamide
CID 146080226

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of N-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine (CID 133377193) is N-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for N-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for N-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine is CCN1CCc2c(cccc2Nc2ncc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of N-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is BUJIYWISJRHSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-2-20-7-6-13-11(10-20)4-3-5-15(13)19-16-14(17)8-12(9-18-16)21(22)23/h3-5,8-9H,2,6-7,10H2,1H3,(H,18,19).
What are the key properties of N-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine?
N-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 332.79 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 133377193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).