2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine

C16H17N3O2 — CID 61017305

IUPAC2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(Cc1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C16H17N3O2/c17-16-3-1-2-13-11-18(9-8-15(13)16)10-12-4-6-14(7-5-12)19(20)21/h1-7H,8-11,17H2
InChIKeyQQLLBWFZHUCMGE-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.74
Rot. Bonds3

About 2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine

2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 61017305) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID61017305
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(Cc1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C16H17N3O2/c17-16-3-1-2-13-11-18(9-8-15(13)16)10-12-4-6-14(7-5-12)19(20)21/h1-7H,8-11,17H2
InChIKeyQQLLBWFZHUCMGE-UHFFFAOYSA-N
XLogP2.74
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 163363808
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
(E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid
CID 175232324
2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017935
3-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 61015450
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
2-(1,2-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 54903159
2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 54904205
2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61013835
2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61018181
2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 80695773
4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol
CID 61019113

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine (CID 61017305) is 2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine is Nc1cccc2c1CCN(Cc1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is QQLLBWFZHUCMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-16-3-1-2-13-11-18(9-8-15(13)16)10-12-4-6-14(7-5-12)19(20)21/h1-7H,8-11,17H2.
What are the key properties of 2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine?
2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 283.33 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 61017305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).