3-chloro-2-nitro-N-pentan-3-ylaniline

C11H15ClN2O2 — CID 104835652

IUPAC3-chloro-2-nitro-N-pentan-3-ylaniline
SMILESCCC(CC)Nc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O2/c1-3-8(4-2)13-10-7-5-6-9(12)11(10)14(15)16/h5-8,13H,3-4H2,1-2H3
InChIKeyPTAHCMNZKQRSKA-UHFFFAOYSA-N
MW242.71 g/mol
LogP3.85
Rot. Bonds5

About 3-chloro-2-nitro-N-pentan-3-ylaniline

3-chloro-2-nitro-N-pentan-3-ylaniline (PubChem CID 104835652) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is 3-chloro-2-nitro-N-pentan-3-ylaniline.

Molecular Properties

Compound Name3-chloro-2-nitro-N-pentan-3-ylaniline
PubChem CID104835652
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name3-chloro-2-nitro-N-pentan-3-ylaniline
SMILESCCC(CC)Nc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O2/c1-3-8(4-2)13-10-7-5-6-9(12)11(10)14(15)16/h5-8,13H,3-4H2,1-2H3
InChIKeyPTAHCMNZKQRSKA-UHFFFAOYSA-N
XLogP3.85
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 53.85
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-chloro-N-hexan-2-yl-2-nitroaniline
CID 104835882
4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 104835675
3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline
CID 104835805
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline
CID 102907351
3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline
CID 104835777
1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80837973
3-chloro-N-(4-ethylphenyl)-2-nitroaniline
CID 113459244
3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645657
3-chloro-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline
CID 104835832
1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 113459378
3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid
CID 104835160

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-nitro-N-pentan-3-ylaniline?
The IUPAC name of 3-chloro-2-nitro-N-pentan-3-ylaniline (CID 104835652) is 3-chloro-2-nitro-N-pentan-3-ylaniline.
What is the SMILES notation for 3-chloro-2-nitro-N-pentan-3-ylaniline?
The canonical SMILES for 3-chloro-2-nitro-N-pentan-3-ylaniline is CCC(CC)Nc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-2-nitro-N-pentan-3-ylaniline?
The InChIKey is PTAHCMNZKQRSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-3-8(4-2)13-10-7-5-6-9(12)11(10)14(15)16/h5-8,13H,3-4H2,1-2H3.
What are the key properties of 3-chloro-2-nitro-N-pentan-3-ylaniline?
3-chloro-2-nitro-N-pentan-3-ylaniline has a molecular weight of 242.71 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-nitro-N-pentan-3-ylaniline is sourced from PubChem (CID 104835652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).