4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline

C15H22BrN3O2 — CID 43746560

IUPAC4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline
SMILESCCN1CCCC(C(C)Nc2ccc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H22BrN3O2/c1-3-18-8-4-5-12(10-18)11(2)17-14-7-6-13(16)9-15(14)19(20)21/h6-7,9,11-12,17H,3-5,8,10H2,1-2H3
InChIKeyKTTMKSPBFUAFNV-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.89
Rot. Bonds5

About 4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline

4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline (PubChem CID 43746560) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is 4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline
PubChem CID43746560
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline
SMILESCCN1CCCC(C(C)Nc2ccc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H22BrN3O2/c1-3-18-8-4-5-12(10-18)11(2)17-14-7-6-13(16)9-15(14)19(20)21/h6-7,9,11-12,17H,3-5,8,10H2,1-2H3
InChIKeyKTTMKSPBFUAFNV-UHFFFAOYSA-N
XLogP3.89
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.89
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

4-bromo-2-nitro-N-(1-piperidin-3-ylethyl)aniline
CID 62047256
2-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-4-methylaniline
CID 43307483
4-bromo-2-chloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline
CID 43308799
2-bromo-5-chloro-N-[1-(1-ethylpiperidin-3-yl)ethyl]aniline
CID 81263958
N-[1-(1-ethylpiperidin-3-yl)ethyl]-4-iodo-2-methylaniline
CID 43716961
5-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2,4-difluoroaniline
CID 102853203
4-chloro-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-iodoaniline
CID 107632479
2,5-dichloro-N-[1-(1-ethylpiperidin-3-yl)ethyl]aniline
CID 43307449
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine
CID 65073262
1-(1-ethylpiperidin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 60875393
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline
CID 60964780

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline (CID 43746560) is 4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline is CCN1CCCC(C(C)Nc2ccc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline?
The InChIKey is KTTMKSPBFUAFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-3-18-8-4-5-12(10-18)11(2)17-14-7-6-13(16)9-15(14)19(20)21/h6-7,9,11-12,17H,3-5,8,10H2,1-2H3.
What are the key properties of 4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline?
4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline has a molecular weight of 356.26 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 43746560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).