N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline

C14H21N3O2 — CID 114516123

IUPACN-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline
SMILESCN1CCC(CCNc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H21N3O2/c1-16-9-6-12(7-10-16)5-8-15-13-3-2-4-14(11-13)17(18)19/h2-4,11-12,15H,5-10H2,1H3
InChIKeyATIPQCVURAPHRC-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.74
Rot. Bonds5

About N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline

N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline (PubChem CID 114516123) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline
PubChem CID114516123
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline
SMILESCN1CCC(CCNc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H21N3O2/c1-16-9-6-12(7-10-16)5-8-15-13-3-2-4-14(11-13)17(18)19/h2-4,11-12,15H,5-10H2,1H3
InChIKeyATIPQCVURAPHRC-UHFFFAOYSA-N
XLogP2.74
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.74
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

2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline
CID 114516044
N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide
CID 16886565
3-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 54967768
3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyridin-2-amine
CID 115886021
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515438
N-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 99971223
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitropyridin-2-amine
CID 115599538
N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43461669
4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol
CID 65118172
3-(3-nitroanilino)propanal
CID 174734242
3-(3-nitroanilino)propan-1-ol
CID 13409919
4-N-(1-methylpiperidin-4-yl)-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 174347191

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline?
The IUPAC name of N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline (CID 114516123) is N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline.
What is the SMILES notation for N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline?
The canonical SMILES for N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline is CN1CCC(CCNc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline?
The InChIKey is ATIPQCVURAPHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-16-9-6-12(7-10-16)5-8-15-13-3-2-4-14(11-13)17(18)19/h2-4,11-12,15H,5-10H2,1H3.
What are the key properties of N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline?
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline has a molecular weight of 263.34 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline is sourced from PubChem (CID 114516123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).