N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine

C14H20BrN3O2 — CID 82864140

IUPACN-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine
SMILESCCN1CCCC(Nc2ccc([N+](=O)[O-])c(Br)c2)CC1
InChIInChI=1S/C14H20BrN3O2/c1-2-17-8-3-4-11(7-9-17)16-12-5-6-14(18(19)20)13(15)10-12/h5-6,10-11,16H,2-4,7-9H2,1H3
InChIKeyWAQYIAYGBNMWFA-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.64
Rot. Bonds4

About N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine

N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine (PubChem CID 82864140) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine.

Molecular Properties

Compound NameN-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine
PubChem CID82864140
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC NameN-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine
SMILESCCN1CCCC(Nc2ccc([N+](=O)[O-])c(Br)c2)CC1
InChIInChI=1S/C14H20BrN3O2/c1-2-17-8-3-4-11(7-9-17)16-12-5-6-14(18(19)20)13(15)10-12/h5-6,10-11,16H,2-4,7-9H2,1H3
InChIKeyWAQYIAYGBNMWFA-UHFFFAOYSA-N
XLogP3.64
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.64
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

N-(3-bromo-4-nitrophenyl)cycloheptanamine
CID 82864215
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
1-ethyl-N-(4-fluoro-3-nitrophenyl)piperidin-4-amine
CID 43719257
1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine
CID 113343345
N-(4-bromo-3-chlorophenyl)-1-ethylazepan-4-amine
CID 107619168
N-(3-bromo-4-nitrophenyl)oxepan-4-amine
CID 82865027
3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline
CID 82862275
N-(3-bromophenyl)-1-ethylazepan-4-amine
CID 65072536
N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 82862661
1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine
CID 65073343
1-ethyl-N-(4-iodo-2-nitrophenyl)piperidin-4-amine
CID 60970857
1-ethyl-N-(4-iodophenyl)azepan-4-amine
CID 65073993

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine?
The IUPAC name of N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine (CID 82864140) is N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine.
What is the SMILES notation for N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine?
The canonical SMILES for N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine is CCN1CCCC(Nc2ccc([N+](=O)[O-])c(Br)c2)CC1.
What is the InChIKey of N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine?
The InChIKey is WAQYIAYGBNMWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-2-17-8-3-4-11(7-9-17)16-12-5-6-14(18(19)20)13(15)10-12/h5-6,10-11,16H,2-4,7-9H2,1H3.
What are the key properties of N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine?
N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine has a molecular weight of 342.24 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine is sourced from PubChem (CID 82864140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).