N-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine

C14H21N3O4 — CID 83004062

IUPACN-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine
SMILESCOc1cc(NC2CCCCNC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H21N3O4/c1-20-13-7-11(12(17(18)19)8-14(13)21-2)16-10-5-3-4-6-15-9-10/h7-8,10,15-16H,3-6,9H2,1-2H3
InChIKeyQPZSZUKQDSPPFB-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.17
Rot. Bonds5

About N-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine

N-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine (PubChem CID 83004062) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine.

Molecular Properties

Compound NameN-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine
PubChem CID83004062
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC NameN-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine
SMILESCOc1cc(NC2CCCCNC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H21N3O4/c1-20-13-7-11(12(17(18)19)8-14(13)21-2)16-10-5-3-4-6-15-9-10/h7-8,10,15-16H,3-6,9H2,1-2H3
InChIKeyQPZSZUKQDSPPFB-UHFFFAOYSA-N
XLogP2.17
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

4,5-dimethoxy-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119427739
N-(2,4-dimethyl-5-nitrophenyl)piperidin-3-amine
CID 104757390
N-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidin-3-amine
CID 79724723
N-(2,2-dimethylcyclopentyl)-4,5-dimethoxy-2-nitroaniline
CID 83005716
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982546
4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723780
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866718
N-(2-nitro-3-pyridinyl)azepan-3-amine
CID 113424918
[2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol
CID 106361972
4,5-dimethoxy-N-(morpholin-2-ylmethyl)-2-nitroaniline
CID 83004079
N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine
CID 66081891
4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119425260

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine?
The IUPAC name of N-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine (CID 83004062) is N-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine.
What is the SMILES notation for N-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine?
The canonical SMILES for N-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine is COc1cc(NC2CCCCNC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine?
The InChIKey is QPZSZUKQDSPPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-20-13-7-11(12(17(18)19)8-14(13)21-2)16-10-5-3-4-6-15-9-10/h7-8,10,15-16H,3-6,9H2,1-2H3.
What are the key properties of N-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine?
N-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine has a molecular weight of 295.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethoxy-2-nitrophenyl)azepan-3-amine is sourced from PubChem (CID 83004062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).