3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline

C14H21ClN2O2 — CID 102907351

IUPAC3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline
SMILESCC(C)C(CNc1cccc(Cl)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H21ClN2O2/c1-9(2)11(10(3)4)8-16-13-7-5-6-12(15)14(13)17(18)19/h5-7,9-11,16H,8H2,1-4H3
InChIKeyACTYXQFSJRAEPK-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.59
Rot. Bonds6

About 3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline

3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline (PubChem CID 102907351) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline
PubChem CID102907351
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline
SMILESCC(C)C(CNc1cccc(Cl)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H21ClN2O2/c1-9(2)11(10(3)4)8-16-13-7-5-6-12(15)14(13)17(18)19/h5-7,9-11,16H,8H2,1-4H3
InChIKeyACTYXQFSJRAEPK-UHFFFAOYSA-N
XLogP4.59
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.59
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

1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid
CID 104835160
2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide
CID 104836081
3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid
CID 104835199
3-chloro-2-nitro-N-pentan-3-ylaniline
CID 104835652
3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 104835746
1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 113459378
3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline
CID 104835754
N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine
CID 104835525
3-chloro-N-hexan-2-yl-2-nitroaniline
CID 104835882
3-chloro-N-(4-methoxybutyl)-2-nitroaniline
CID 104835854
5-chloro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913843

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline?
The IUPAC name of 3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline (CID 102907351) is 3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline?
The canonical SMILES for 3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline is CC(C)C(CNc1cccc(Cl)c1[N+](=O)[O-])C(C)C.
What is the InChIKey of 3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline?
The InChIKey is ACTYXQFSJRAEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-9(2)11(10(3)4)8-16-13-7-5-6-12(15)14(13)17(18)19/h5-7,9-11,16H,8H2,1-4H3.
What are the key properties of 3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline?
3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline has a molecular weight of 284.79 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline is sourced from PubChem (CID 102907351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).