2-methyl-6-nitro-N-(piperidin-3-ylmethyl)-N-propylaniline

C16H25N3O2 — CID 106644069

IUPAC2-methyl-6-nitro-N-(piperidin-3-ylmethyl)-N-propylaniline
SMILESCCCN(CC1CCCNC1)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-3-10-18(12-14-7-5-9-17-11-14)16-13(2)6-4-8-15(16)19(20)21/h4,6,8,14,17H,3,5,7,9-12H2,1-2H3
InChIKeyFOMZVPFSZGIJDM-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.12
Rot. Bonds6

About 2-methyl-6-nitro-N-(piperidin-3-ylmethyl)-N-propylaniline

2-methyl-6-nitro-N-(piperidin-3-ylmethyl)-N-propylaniline (PubChem CID 106644069) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-methyl-6-nitro-N-(piperidin-3-ylmethyl)-N-propylaniline.

Molecular Properties

Compound Name2-methyl-6-nitro-N-(piperidin-3-ylmethyl)-N-propylaniline
PubChem CID106644069
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-methyl-6-nitro-N-(piperidin-3-ylmethyl)-N-propylaniline
SMILESCCCN(CC1CCCNC1)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-3-10-18(12-14-7-5-9-17-11-14)16-13(2)6-4-8-15(16)19(20)21/h4,6,8,14,17H,3,5,7,9-12H2,1-2H3
InChIKeyFOMZVPFSZGIJDM-UHFFFAOYSA-N
XLogP3.12
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.12
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-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643390
2,3-dimethyl-5-nitro-N-(piperidin-3-ylmethyl)-N-propylimidazol-4-amine
CID 106644220
N-(2-methoxyethyl)-2-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106620942
N-ethyl-N-(2-methyl-6-nitrophenyl)pyrrolidin-3-amine
CID 115553862
N,2-dimethyl-N-(morpholin-2-ylmethyl)-6-nitroaniline
CID 115553948
N-methyl-3-nitro-N-[[(3R)-piperidin-3-yl]methyl]pyridin-2-amine
CID 97164455
4-[piperidin-3-ylmethyl(propyl)amino]benzenesulfonamide
CID 106643953
2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile
CID 106644108
3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine
CID 106643160
5,6-diethyl-N-(piperidin-3-ylmethyl)-N-propyl-1,2,4-triazin-3-amine
CID 106644080
5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile
CID 106644235
1-methyl-N-(piperidin-3-ylmethyl)-N-propylbenzimidazol-2-amine
CID 106643971

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-N-(piperidin-3-ylmethyl)-N-propylaniline?
The IUPAC name of 2-methyl-6-nitro-N-(piperidin-3-ylmethyl)-N-propylaniline (CID 106644069) is 2-methyl-6-nitro-N-(piperidin-3-ylmethyl)-N-propylaniline.
What is the SMILES notation for 2-methyl-6-nitro-N-(piperidin-3-ylmethyl)-N-propylaniline?
The canonical SMILES for 2-methyl-6-nitro-N-(piperidin-3-ylmethyl)-N-propylaniline is CCCN(CC1CCCNC1)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-6-nitro-N-(piperidin-3-ylmethyl)-N-propylaniline?
The InChIKey is FOMZVPFSZGIJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-10-18(12-14-7-5-9-17-11-14)16-13(2)6-4-8-15(16)19(20)21/h4,6,8,14,17H,3,5,7,9-12H2,1-2H3.
What are the key properties of 2-methyl-6-nitro-N-(piperidin-3-ylmethyl)-N-propylaniline?
2-methyl-6-nitro-N-(piperidin-3-ylmethyl)-N-propylaniline has a molecular weight of 291.39 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-N-(piperidin-3-ylmethyl)-N-propylaniline is sourced from PubChem (CID 106644069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).