2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-nitroaniline

C16H17N3O2 — CID 62184628

IUPAC2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1CN1CCCc2ccccc21
InChIInChI=1S/C16H17N3O2/c17-15-8-7-14(19(20)21)10-13(15)11-18-9-3-5-12-4-1-2-6-16(12)18/h1-2,4,6-8,10H,3,5,9,11,17H2
InChIKeySYBQABVUUVJKKL-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.13
Rot. Bonds3

About 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-nitroaniline

2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-nitroaniline (PubChem CID 62184628) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-nitroaniline.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-nitroaniline
PubChem CID62184628
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1CN1CCCc2ccccc21
InChIInChI=1S/C16H17N3O2/c17-15-8-7-14(19(20)21)10-13(15)11-18-9-3-5-12-4-1-2-6-16(12)18/h1-2,4,6-8,10H,3,5,9,11,17H2
InChIKeySYBQABVUUVJKKL-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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'}

Analyze 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-chloro-5-nitrophenyl)methyl]-3,4-dihydro-2H-quinoline
CID 43350274
3-amino-4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzamide
CID 43375573
1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
CID 104680397
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 31337841
1-[2-(chloromethyl)-4-nitrophenyl]-2,3-dihydroindole
CID 28964405
6-bromo-8-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-nitro-1,2,3,4-tetrahydroquinoxaline-2,3-diol
CID 174370186
1-(4-nitro-2-pyridinyl)-3,4-dihydro-2H-quinoline
CID 82120294
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-nitroaniline
CID 102728151
1-[(2-methoxy-5-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine;hydrochloride
CID 119921238
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)aniline
CID 28721399
2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline
CID 63159765
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3763167

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-nitroaniline?
The IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-nitroaniline (CID 62184628) is 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-nitroaniline.
What is the SMILES notation for 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-nitroaniline?
The canonical SMILES for 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-nitroaniline is Nc1ccc([N+](=O)[O-])cc1CN1CCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-nitroaniline?
The InChIKey is SYBQABVUUVJKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-15-8-7-14(19(20)21)10-13(15)11-18-9-3-5-12-4-1-2-6-16(12)18/h1-2,4,6-8,10H,3,5,9,11,17H2.
What are the key properties of 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-nitroaniline?
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-nitroaniline has a molecular weight of 283.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-nitroaniline is sourced from PubChem (CID 62184628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).