3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine

C17H18N2O2 — CID 23507712

IUPAC3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESO=[N+]([O-])c1ccc(CN2CCc3ccccc3CC2)cc1
InChIInChI=1S/C17H18N2O2/c20-19(21)17-7-5-14(6-8-17)13-18-11-9-15-3-1-2-4-16(15)10-12-18/h1-8H,9-13H2
InChIKeyPITCQOAXHOIZNM-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.20
Rot. Bonds3

About 3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine

3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 23507712) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID23507712
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESO=[N+]([O-])c1ccc(CN2CCc3ccccc3CC2)cc1
InChIInChI=1S/C17H18N2O2/c20-19(21)17-7-5-14(6-8-17)13-18-11-9-15-3-1-2-4-16(15)10-12-18/h1-8H,9-13H2
InChIKeyPITCQOAXHOIZNM-UHFFFAOYSA-N
XLogP3.20
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
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

1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
5-bromo-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 163363808
2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017305
1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 787263
6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 160987946
3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone
CID 1423796
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
(E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid
CID 175232324
N,N,4-trimethyl-1-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 126830526
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitrobenzenesulfonamide
CID 19094007
N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine
CID 781474
5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one
CID 177332580

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 23507712) is 3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine is O=[N+]([O-])c1ccc(CN2CCc3ccccc3CC2)cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is PITCQOAXHOIZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-19(21)17-7-5-14(6-8-17)13-18-11-9-15-3-1-2-4-16(15)10-12-18/h1-8H,9-13H2.
What are the key properties of 3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine?
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 282.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 23507712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).