N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline

C17H26N2O2 — CID 43225012

IUPACN-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline
SMILESCCC(C)(C)C1CCC(Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N2O2/c1-4-17(2,3)13-9-11-14(12-10-13)18-15-7-5-6-8-16(15)19(20)21/h5-8,13-14,18H,4,9-12H2,1-3H3
InChIKeyFHVQFLDODSNTNO-UHFFFAOYSA-N
MW290.41 g/mol
LogP5.00
Rot. Bonds5

About N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline

N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline (PubChem CID 43225012) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline
PubChem CID43225012
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC NameN-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline
SMILESCCC(C)(C)C1CCC(Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N2O2/c1-4-17(2,3)13-9-11-14(12-10-13)18-15-7-5-6-8-16(15)19(20)21/h5-8,13-14,18H,4,9-12H2,1-3H3
InChIKeyFHVQFLDODSNTNO-UHFFFAOYSA-N
XLogP5.00
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.00
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

N-(4-methoxycyclohexyl)-2-nitroaniline
CID 113414363
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzoic acid
CID 43322139
N-(2-nitrophenyl)-1,1-dioxothian-4-amine
CID 43615402
N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine
CID 60503125
N-(3-methoxycyclobutyl)-2-nitroaniline
CID 104576705
N-(2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222290
3-chloro-2-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
CID 63422219
2-fluoro-6-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile
CID 43400425
N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine
CID 65086869
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2-nitroanilino)propanamide
CID 119572924
1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine
CID 79110564

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline?
The IUPAC name of N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline (CID 43225012) is N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline.
What is the SMILES notation for N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline?
The canonical SMILES for N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline is CCC(C)(C)C1CCC(Nc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline?
The InChIKey is FHVQFLDODSNTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-4-17(2,3)13-9-11-14(12-10-13)18-15-7-5-6-8-16(15)19(20)21/h5-8,13-14,18H,4,9-12H2,1-3H3.
What are the key properties of N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline?
N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline has a molecular weight of 290.41 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline is sourced from PubChem (CID 43225012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).