2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine

C12H17N3O2 — CID 19872049

IUPAC2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine
SMILESNCCN1CCc2ccc([N+](=O)[O-])cc2CC1
InChIInChI=1S/C12H17N3O2/c13-5-8-14-6-3-10-1-2-12(15(16)17)9-11(10)4-7-14/h1-2,9H,3-8,13H2
InChIKeyKCKFZWADLNPIQH-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.95
Rot. Bonds3

About 2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine

2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine (PubChem CID 19872049) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine.

Molecular Properties

Compound Name2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine
PubChem CID19872049
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine
SMILESNCCN1CCc2ccc([N+](=O)[O-])cc2CC1
InChIInChI=1S/C12H17N3O2/c13-5-8-14-6-3-10-1-2-12(15(16)17)9-11(10)4-7-14/h1-2,9H,3-8,13H2
InChIKeyKCKFZWADLNPIQH-UHFFFAOYSA-N
XLogP0.95
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
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

6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 139537484
7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 19872056
N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide
CID 57416161
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
CID 58931818
methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid
CID 149140996
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
CID 66694887
2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline
CID 75438062
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595
5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one
CID 177332580
3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium
CID 69140709

Frequently Asked Questions

What is the IUPAC name of 2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine?
The IUPAC name of 2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine (CID 19872049) is 2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine.
What is the SMILES notation for 2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine?
The canonical SMILES for 2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine is NCCN1CCc2ccc([N+](=O)[O-])cc2CC1.
What is the InChIKey of 2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine?
The InChIKey is KCKFZWADLNPIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-5-8-14-6-3-10-1-2-12(15(16)17)9-11(10)4-7-14/h1-2,9H,3-8,13H2.
What are the key properties of 2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine?
2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine has a molecular weight of 235.29 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine is sourced from PubChem (CID 19872049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).