1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol

C17H18N2O3 — CID 18330047

IUPAC1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESO=[N+]([O-])c1ccc2c(c1)C(NCc1ccccc1)C(O)CC2
InChIInChI=1S/C17H18N2O3/c20-16-9-7-13-6-8-14(19(21)22)10-15(13)17(16)18-11-12-4-2-1-3-5-12/h1-6,8,10,16-18,20H,7,9,11H2
InChIKeyCAYVNMVZVNWYKE-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.73
Rot. Bonds4

About 1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol

1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 18330047) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID18330047
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESO=[N+]([O-])c1ccc2c(c1)C(NCc1ccccc1)C(O)CC2
InChIInChI=1S/C17H18N2O3/c20-16-9-7-13-6-8-14(19(21)22)10-15(13)17(16)18-11-12-4-2-1-3-5-12/h1-6,8,10,16-18,20H,7,9,11H2
InChIKeyCAYVNMVZVNWYKE-UHFFFAOYSA-N
XLogP2.73
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-6-nitro-2,3-dihydro-1H-inden-1-amine
CID 23298449
N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine
CID 15871447
N-benzyl-5-nitro-2,3-dihydro-1H-inden-2-amine
CID 23211051
N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 18007288
7-nitro-1,2,3,4-tetrahydronaphthalen-1-ol
CID 11008778
(1R)-6-nitro-2,3-dihydro-1H-inden-1-amine
CID 55278481
1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline
CID 24997215
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 22391802
N-benzyl-7-nitro-3,4-dihydro-2H-quinoline-1-carboxamide
CID 110354585
4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203
N-[(2-chloro-5-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43462323
2-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62367003

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of 1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol (CID 18330047) is 1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for 1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol is O=[N+]([O-])c1ccc2c(c1)C(NCc1ccccc1)C(O)CC2.
What is the InChIKey of 1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is CAYVNMVZVNWYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-16-9-7-13-6-8-14(19(21)22)10-15(13)17(16)18-11-12-4-2-1-3-5-12/h1-6,8,10,16-18,20H,7,9,11H2.
What are the key properties of 1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol?
1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 298.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 18330047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).