4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine

C16H17N3O2 — CID 62506812

IUPAC4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1NC1CCCc2ccccc21
InChIInChI=1S/C16H17N3O2/c17-14-10-12(19(20)21)8-9-16(14)18-15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,8-10,15,18H,3,5,7,17H2
InChIKeyRHEJXRBOZSFBNY-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.67
Rot. Bonds3

About 4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine

4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine (PubChem CID 62506812) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine
PubChem CID62506812
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1NC1CCCc2ccccc21
InChIInChI=1S/C16H17N3O2/c17-14-10-12(19(20)21)8-9-16(14)18-15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,8-10,15,18H,3,5,7,17H2
InChIKeyRHEJXRBOZSFBNY-UHFFFAOYSA-N
XLogP3.67
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.67
H-Bond Donors ≤ 52
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

N-(2-bromo-4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43742304
N-(2-methyl-4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43719937
2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine
CID 62305429
(1S)-N-(2-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 7410620
3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzamide
CID 7810315
N-(5-fluoro-2-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62376615
1-N-cyclopropyl-4-nitrobenzene-1,2-diamine
CID 46941382
1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione
CID 3339995
N-[4-fluoro-2-nitro-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]acetamide
CID 43056658
2-chloro-4-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2468990
4-amino-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7550785
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752033

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine?
The IUPAC name of 4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine (CID 62506812) is 4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine?
The canonical SMILES for 4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine is Nc1cc([N+](=O)[O-])ccc1NC1CCCc2ccccc21.
What is the InChIKey of 4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine?
The InChIKey is RHEJXRBOZSFBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-14-10-12(19(20)21)8-9-16(14)18-15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,8-10,15,18H,3,5,7,17H2.
What are the key properties of 4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine?
4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine has a molecular weight of 283.33 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine is sourced from PubChem (CID 62506812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).