3-(4,4-dimethylpiperidin-1-yl)-5-nitro-N-propylaniline

C16H25N3O2 — CID 80808279

IUPAC3-(4,4-dimethylpiperidin-1-yl)-5-nitro-N-propylaniline
SMILESCCCNc1cc(N2CCC(C)(C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O2/c1-4-7-17-13-10-14(12-15(11-13)19(20)21)18-8-5-16(2,3)6-9-18/h10-12,17H,4-9H2,1-3H3
InChIKeyYGAYYYVLGKMDMM-UHFFFAOYSA-N
MW291.40 g/mol
LogP4.04
Rot. Bonds5

About 3-(4,4-dimethylpiperidin-1-yl)-5-nitro-N-propylaniline

3-(4,4-dimethylpiperidin-1-yl)-5-nitro-N-propylaniline (PubChem CID 80808279) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 3-(4,4-dimethylpiperidin-1-yl)-5-nitro-N-propylaniline.

Molecular Properties

Compound Name3-(4,4-dimethylpiperidin-1-yl)-5-nitro-N-propylaniline
PubChem CID80808279
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name3-(4,4-dimethylpiperidin-1-yl)-5-nitro-N-propylaniline
SMILESCCCNc1cc(N2CCC(C)(C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O2/c1-4-7-17-13-10-14(12-15(11-13)19(20)21)18-8-5-16(2,3)6-9-18/h10-12,17H,4-9H2,1-3H3
InChIKeyYGAYYYVLGKMDMM-UHFFFAOYSA-N
XLogP4.04
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 54.04
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

3-nitro-N-propyl-5-thiomorpholin-4-ylaniline
CID 80764613
3-(3-methoxypiperidin-1-yl)-5-nitro-N-propylaniline
CID 102971672
3-(2-methylpyrrolidin-1-yl)-5-nitro-N-propylaniline
CID 80791595
4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one
CID 80827637
1-[3-(ethylamino)-5-nitrophenyl]-3-methylpyrrolidin-3-ol
CID 103358917
1-[3-(ethylamino)-5-nitrophenyl]piperidin-4-ol
CID 80763699
1-[3-(ethylamino)-5-nitrophenyl]piperidine-4-carboxamide
CID 80729334
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
3-N-(cyclopentylmethyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80784055
5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80834967
[1-[3-nitro-5-(propylamino)anilino]cyclopentyl]methanol
CID 80802785
3-N,3-N-dimethyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80765756

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpiperidin-1-yl)-5-nitro-N-propylaniline?
The IUPAC name of 3-(4,4-dimethylpiperidin-1-yl)-5-nitro-N-propylaniline (CID 80808279) is 3-(4,4-dimethylpiperidin-1-yl)-5-nitro-N-propylaniline.
What is the SMILES notation for 3-(4,4-dimethylpiperidin-1-yl)-5-nitro-N-propylaniline?
The canonical SMILES for 3-(4,4-dimethylpiperidin-1-yl)-5-nitro-N-propylaniline is CCCNc1cc(N2CCC(C)(C)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4,4-dimethylpiperidin-1-yl)-5-nitro-N-propylaniline?
The InChIKey is YGAYYYVLGKMDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-7-17-13-10-14(12-15(11-13)19(20)21)18-8-5-16(2,3)6-9-18/h10-12,17H,4-9H2,1-3H3.
What are the key properties of 3-(4,4-dimethylpiperidin-1-yl)-5-nitro-N-propylaniline?
3-(4,4-dimethylpiperidin-1-yl)-5-nitro-N-propylaniline has a molecular weight of 291.40 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpiperidin-1-yl)-5-nitro-N-propylaniline is sourced from PubChem (CID 80808279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).