N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine

C17H18N2O2 — CID 15871447

IUPACN-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESO=[N+]([O-])c1ccc2c(c1)CC(NCc1ccccc1)CC2
InChIInChI=1S/C17H18N2O2/c20-19(21)17-9-7-14-6-8-16(10-15(14)11-17)18-12-13-4-2-1-3-5-13/h1-5,7,9,11,16,18H,6,8,10,12H2
InChIKeyYKMYDLPAGPNDEZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.24
Rot. Bonds4

About N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine

N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 15871447) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID15871447
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC NameN-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESO=[N+]([O-])c1ccc2c(c1)CC(NCc1ccccc1)CC2
InChIInChI=1S/C17H18N2O2/c20-19(21)17-9-7-14-6-8-16(10-15(14)11-17)18-12-13-4-2-1-3-5-13/h1-5,7,9,11,16,18H,6,8,10,12H2
InChIKeyYKMYDLPAGPNDEZ-UHFFFAOYSA-N
XLogP3.24
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 18007288
N-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine
CID 23211051
1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol
CID 18330047
N-benzyl-6-nitro-2,3-dihydro-1H-inden-1-amine
CID 23298449
(6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 54398610
2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid
CID 18007434
3-(benzylamino)cyclopentan-1-one
CID 59118330
3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid
CID 103248031
7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 23298420
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63808521
4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203

Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine (CID 15871447) is N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine is O=[N+]([O-])c1ccc2c(c1)CC(NCc1ccccc1)CC2.
What is the InChIKey of N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is YKMYDLPAGPNDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-19(21)17-9-7-14-6-8-16(10-15(14)11-17)18-12-13-4-2-1-3-5-13/h1-5,7,9,11,16,18H,6,8,10,12H2.
What are the key properties of N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine?
N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 282.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 15871447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).