N-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline

C16H23N3O2 — CID 106641053

IUPACN-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline
SMILESCc1cccc([N+](=O)[O-])c1N(CC1CCCCN1)C1CC1
InChIInChI=1S/C16H23N3O2/c1-12-5-4-7-15(19(20)21)16(12)18(14-8-9-14)11-13-6-2-3-10-17-13/h4-5,7,13-14,17H,2-3,6,8-11H2,1H3
InChIKeyDVYNGWLFWAVGCM-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.01
Rot. Bonds5

About N-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline

N-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline (PubChem CID 106641053) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline.

Molecular Properties

Compound NameN-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline
PubChem CID106641053
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline
SMILESCc1cccc([N+](=O)[O-])c1N(CC1CCCCN1)C1CC1
InChIInChI=1S/C16H23N3O2/c1-12-5-4-7-15(19(20)21)16(12)18(14-8-9-14)11-13-6-2-3-10-17-13/h4-5,7,13-14,17H,2-3,6,8-11H2,1H3
InChIKeyDVYNGWLFWAVGCM-UHFFFAOYSA-N
XLogP3.01
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methoxyethyl)-2-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106620942
N-cyclopropyl-2-methyl-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641222
N-cyclopropyl-1-methyl-4-nitro-N-(piperidin-2-ylmethyl)pyrazol-3-amine
CID 106641007
N,2-dimethyl-3-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642155
N-cyclopropyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641136
2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid
CID 115551024
N-cyclopropyl-5-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106600034
N-ethyl-N-(2-methyl-6-nitrophenyl)pyrrolidin-3-amine
CID 115553862
N-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106600163
N-cyclopropyl-5-nitro-N-(piperidin-2-ylmethyl)-1,3-thiazol-2-amine
CID 106641069
N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106640984
N-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline
CID 115553906

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline?
The IUPAC name of N-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline (CID 106641053) is N-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline.
What is the SMILES notation for N-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline?
The canonical SMILES for N-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline is Cc1cccc([N+](=O)[O-])c1N(CC1CCCCN1)C1CC1.
What is the InChIKey of N-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline?
The InChIKey is DVYNGWLFWAVGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12-5-4-7-15(19(20)21)16(12)18(14-8-9-14)11-13-6-2-3-10-17-13/h4-5,7,13-14,17H,2-3,6,8-11H2,1H3.
What are the key properties of N-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline?
N-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline has a molecular weight of 289.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline is sourced from PubChem (CID 106641053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).