3-bromo-N-heptan-4-yl-4-nitroaniline

C13H19BrN2O2 — CID 82864207

IUPAC3-bromo-N-heptan-4-yl-4-nitroaniline
SMILESCCCC(CCC)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C13H19BrN2O2/c1-3-5-10(6-4-2)15-11-7-8-13(16(17)18)12(14)9-11/h7-10,15H,3-6H2,1-2H3
InChIKeyDRMTXFYAPBMELK-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.74
Rot. Bonds7

About 3-bromo-N-heptan-4-yl-4-nitroaniline

3-bromo-N-heptan-4-yl-4-nitroaniline (PubChem CID 82864207) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-bromo-N-heptan-4-yl-4-nitroaniline.

Molecular Properties

Compound Name3-bromo-N-heptan-4-yl-4-nitroaniline
PubChem CID82864207
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-bromo-N-heptan-4-yl-4-nitroaniline
SMILESCCCC(CCC)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C13H19BrN2O2/c1-3-5-10(6-4-2)15-11-7-8-13(16(17)18)12(14)9-11/h7-10,15H,3-6H2,1-2H3
InChIKeyDRMTXFYAPBMELK-UHFFFAOYSA-N
XLogP4.74
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-bromo-N-(1-cyclopropylpropyl)-4-nitroaniline
CID 82864937
2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide
CID 82864613
N-hexan-3-yl-3-methoxy-4-nitroaniline
CID 63671484
3-ethoxy-4-nitro-N-octan-4-ylaniline
CID 106026659
5-(hexan-3-ylamino)-2-nitrobenzoic acid
CID 62119512
3-bromo-N-[1-(3-chlorophenyl)propyl]-4-nitroaniline
CID 82863384
3-bromo-N-[1-(3-fluorophenyl)propyl]-4-nitroaniline
CID 114871770
3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline
CID 104653215
3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82861759
2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine
CID 65193051
3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline
CID 82865241
3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline
CID 106758020

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-heptan-4-yl-4-nitroaniline?
The IUPAC name of 3-bromo-N-heptan-4-yl-4-nitroaniline (CID 82864207) is 3-bromo-N-heptan-4-yl-4-nitroaniline.
What is the SMILES notation for 3-bromo-N-heptan-4-yl-4-nitroaniline?
The canonical SMILES for 3-bromo-N-heptan-4-yl-4-nitroaniline is CCCC(CCC)Nc1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of 3-bromo-N-heptan-4-yl-4-nitroaniline?
The InChIKey is DRMTXFYAPBMELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-3-5-10(6-4-2)15-11-7-8-13(16(17)18)12(14)9-11/h7-10,15H,3-6H2,1-2H3.
What are the key properties of 3-bromo-N-heptan-4-yl-4-nitroaniline?
3-bromo-N-heptan-4-yl-4-nitroaniline has a molecular weight of 315.21 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-heptan-4-yl-4-nitroaniline is sourced from PubChem (CID 82864207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).