N-[2-(4-nitrophenyl)ethyl]azepan-4-amine

C14H21N3O2 — CID 103981778

IUPACN-[2-(4-nitrophenyl)ethyl]azepan-4-amine
SMILESO=[N+]([O-])c1ccc(CCNC2CCCNCC2)cc1
InChIInChI=1S/C14H21N3O2/c18-17(19)14-5-3-12(4-6-14)7-11-16-13-2-1-9-15-10-8-13/h3-6,13,15-16H,1-2,7-11H2
InChIKeyZAATWVRCCMOEMO-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.87
Rot. Bonds5

About N-[2-(4-nitrophenyl)ethyl]azepan-4-amine

N-[2-(4-nitrophenyl)ethyl]azepan-4-amine (PubChem CID 103981778) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[2-(4-nitrophenyl)ethyl]azepan-4-amine.

Molecular Properties

Compound NameN-[2-(4-nitrophenyl)ethyl]azepan-4-amine
PubChem CID103981778
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-[2-(4-nitrophenyl)ethyl]azepan-4-amine
SMILESO=[N+]([O-])c1ccc(CCNC2CCCNCC2)cc1
InChIInChI=1S/C14H21N3O2/c18-17(19)14-5-3-12(4-6-14)7-11-16-13-2-1-9-15-10-8-13/h3-6,13,15-16H,1-2,7-11H2
InChIKeyZAATWVRCCMOEMO-UHFFFAOYSA-N
XLogP1.87
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.87
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-[2-(4-nitrophenyl)ethyl]cyclopentanamine
CID 43519882
N-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-3-amine
CID 63923818
1-ethyl-N-[2-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 61219668
N-[2-(4-nitrophenyl)ethyl]oxolan-3-amine
CID 63335701
(3R)-N-[2-(4-nitrophenyl)ethyl]piperidine-3-carboxamide
CID 81140879
2-[2-(4-nitrophenyl)ethylamino]cyclohexan-1-ol
CID 61220239
N-(azocan-5-yl)-4-nitrobenzenesulfonamide
CID 165494154
2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid
CID 103243126
N-[2-(4-nitrophenyl)ethyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 79540548
1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride
CID 120723708
N-[2-(4-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119745885
3-ethyl-2-methyl-N-[2-(4-nitrophenyl)ethyl]cyclopentan-1-amine
CID 64921989

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitrophenyl)ethyl]azepan-4-amine?
The IUPAC name of N-[2-(4-nitrophenyl)ethyl]azepan-4-amine (CID 103981778) is N-[2-(4-nitrophenyl)ethyl]azepan-4-amine.
What is the SMILES notation for N-[2-(4-nitrophenyl)ethyl]azepan-4-amine?
The canonical SMILES for N-[2-(4-nitrophenyl)ethyl]azepan-4-amine is O=[N+]([O-])c1ccc(CCNC2CCCNCC2)cc1.
What is the InChIKey of N-[2-(4-nitrophenyl)ethyl]azepan-4-amine?
The InChIKey is ZAATWVRCCMOEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c18-17(19)14-5-3-12(4-6-14)7-11-16-13-2-1-9-15-10-8-13/h3-6,13,15-16H,1-2,7-11H2.
What are the key properties of N-[2-(4-nitrophenyl)ethyl]azepan-4-amine?
N-[2-(4-nitrophenyl)ethyl]azepan-4-amine has a molecular weight of 263.34 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitrophenyl)ethyl]azepan-4-amine is sourced from PubChem (CID 103981778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).