N-(3,3-dimethylbutyl)-4-nitroaniline

C12H18N2O2 — CID 60759785

IUPACN-(3,3-dimethylbutyl)-4-nitroaniline
SMILESCC(C)(C)CCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O2/c1-12(2,3)8-9-13-10-4-6-11(7-5-10)14(15)16/h4-7,13H,8-9H2,1-3H3
InChIKeyLQQACBUHIHXSSY-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.44
Rot. Bonds4

About N-(3,3-dimethylbutyl)-4-nitroaniline

N-(3,3-dimethylbutyl)-4-nitroaniline (PubChem CID 60759785) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-4-nitroaniline.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-4-nitroaniline
PubChem CID60759785
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC NameN-(3,3-dimethylbutyl)-4-nitroaniline
SMILESCC(C)(C)CCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O2/c1-12(2,3)8-9-13-10-4-6-11(7-5-10)14(15)16/h4-7,13H,8-9H2,1-3H3
InChIKeyLQQACBUHIHXSSY-UHFFFAOYSA-N
XLogP3.44
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.44
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

4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040829
3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61221202
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858
3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 113260560
N-(3-chloropropyl)-4-nitroaniline
CID 91619861
N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine
CID 58794849
N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
CID 114048007
O-[2-(4-nitroanilino)ethyl]hydroxylamine
CID 69258723
N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine
CID 18522688
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]aniline
CID 142912922
N-(3,3-dimethylbutyl)-4-methylsulfonylaniline
CID 60911880

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-4-nitroaniline?
The IUPAC name of N-(3,3-dimethylbutyl)-4-nitroaniline (CID 60759785) is N-(3,3-dimethylbutyl)-4-nitroaniline.
What is the SMILES notation for N-(3,3-dimethylbutyl)-4-nitroaniline?
The canonical SMILES for N-(3,3-dimethylbutyl)-4-nitroaniline is CC(C)(C)CCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3,3-dimethylbutyl)-4-nitroaniline?
The InChIKey is LQQACBUHIHXSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2,3)8-9-13-10-4-6-11(7-5-10)14(15)16/h4-7,13H,8-9H2,1-3H3.
What are the key properties of N-(3,3-dimethylbutyl)-4-nitroaniline?
N-(3,3-dimethylbutyl)-4-nitroaniline has a molecular weight of 222.29 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-4-nitroaniline is sourced from PubChem (CID 60759785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).