3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-5-nitroaniline

C17H26N2O2 — CID 115981419

IUPAC3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-5-nitroaniline
SMILESCc1cc(NCC2(CC(C)C)CCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H26N2O2/c1-13(2)11-17(6-4-5-7-17)12-18-15-8-14(3)9-16(10-15)19(20)21/h8-10,13,18H,4-7,11-12H2,1-3H3
InChIKeyIEXYQACUPTYLIH-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.92
Rot. Bonds6

About 3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-5-nitroaniline

3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-5-nitroaniline (PubChem CID 115981419) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-5-nitroaniline.

Molecular Properties

Compound Name3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-5-nitroaniline
PubChem CID115981419
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-5-nitroaniline
SMILESCc1cc(NCC2(CC(C)C)CCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H26N2O2/c1-13(2)11-17(6-4-5-7-17)12-18-15-8-14(3)9-16(10-15)19(20)21/h8-10,13,18H,4-7,11-12H2,1-3H3
InChIKeyIEXYQACUPTYLIH-UHFFFAOYSA-N
XLogP4.92
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.92
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-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline
CID 113488888
1-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-4-nitropyrazol-3-amine
CID 103080014
4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol
CID 115981396
1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
CID 112649454
N-(2-methoxypropyl)-3-methyl-5-nitroaniline
CID 102699037
3-methyl-N-(2-methylsulfinylpropyl)-5-nitroaniline
CID 113484162
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline
CID 106900069
N-(3-methyl-5-nitrophenyl)piperidin-1-amine
CID 112649381
3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 112649015
3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 112649442

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-5-nitroaniline?
The IUPAC name of 3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-5-nitroaniline (CID 115981419) is 3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-5-nitroaniline.
What is the SMILES notation for 3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-5-nitroaniline?
The canonical SMILES for 3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-5-nitroaniline is Cc1cc(NCC2(CC(C)C)CCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-5-nitroaniline?
The InChIKey is IEXYQACUPTYLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(2)11-17(6-4-5-7-17)12-18-15-8-14(3)9-16(10-15)19(20)21/h8-10,13,18H,4-7,11-12H2,1-3H3.
What are the key properties of 3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-5-nitroaniline?
3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-5-nitroaniline has a molecular weight of 290.41 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-5-nitroaniline is sourced from PubChem (CID 115981419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).