N-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline

C14H19BrN2O2 — CID 142800295

IUPACN-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline
SMILESCCN(c1ccccc1[N+](=O)[O-])C1CCC(Br)CC1
InChIInChI=1S/C14H19BrN2O2/c1-2-16(12-9-7-11(15)8-10-12)13-5-3-4-6-14(13)17(18)19/h3-6,11-12H,2,7-10H2,1H3
InChIKeyGZHNCEOBAMUNEE-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.13
Rot. Bonds4

About N-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline

N-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline (PubChem CID 142800295) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is N-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline.

Molecular Properties

Compound NameN-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline
PubChem CID142800295
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC NameN-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline
SMILESCCN(c1ccccc1[N+](=O)[O-])C1CCC(Br)CC1
InChIInChI=1S/C14H19BrN2O2/c1-2-16(12-9-7-11(15)8-10-12)13-5-3-4-6-14(13)17(18)19/h3-6,11-12H,2,7-10H2,1H3
InChIKeyGZHNCEOBAMUNEE-UHFFFAOYSA-N
XLogP4.13
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

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CID 43506131
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CID 9282678
N-cyclopropyl-N-(2-nitrophenyl)methanesulfonamide
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N-cyclopropyl-N-ethyl-2-methylaniline
CID 123141006
(E)-3-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]prop-2-enoic acid
CID 43264403
1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone
CID 43541256
2-[cyclopropyl(ethyl)amino]benzonitrile
CID 43264326
3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid
CID 82769713
N-methyl-N-(2-nitrophenyl)piperidin-4-amine
CID 171544363
2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
CID 115932177
N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133273815

Frequently Asked Questions

What is the IUPAC name of N-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline?
The IUPAC name of N-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline (CID 142800295) is N-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline.
What is the SMILES notation for N-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline?
The canonical SMILES for N-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline is CCN(c1ccccc1[N+](=O)[O-])C1CCC(Br)CC1.
What is the InChIKey of N-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline?
The InChIKey is GZHNCEOBAMUNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-2-16(12-9-7-11(15)8-10-12)13-5-3-4-6-14(13)17(18)19/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of N-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline?
N-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline has a molecular weight of 327.22 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline is sourced from PubChem (CID 142800295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).