2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline

C16H25N3O2 — CID 61020092

IUPAC2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCC(C)CN1CCCCC1
InChIInChI=1S/C16H25N3O2/c1-13(12-18-8-4-3-5-9-18)11-17-16-7-6-15(19(20)21)10-14(16)2/h6-7,10,13,17H,3-5,8-9,11-12H2,1-2H3
InChIKeyKQLVVOZJKVQIIN-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.44
Rot. Bonds6

About 2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline

2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline (PubChem CID 61020092) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
PubChem CID61020092
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCC(C)CN1CCCCC1
InChIInChI=1S/C16H25N3O2/c1-13(12-18-8-4-3-5-9-18)11-17-16-7-6-15(19(20)21)10-14(16)2/h6-7,10,13,17H,3-5,8-9,11-12H2,1-2H3
InChIKeyKQLVVOZJKVQIIN-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
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-methyl-3-piperidin-1-ylpropyl)-5-nitroaniline
CID 62590870
2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
CID 60967018
4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
CID 62994736
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline
CID 62992142
4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
CID 66065491
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyridin-2-amine
CID 62994385
N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline
CID 51964340
2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
CID 66092862
5-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyridin-2-amine
CID 83266893
2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115571726
N-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine
CID 43749027
2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 112726808

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline?
The IUPAC name of 2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline (CID 61020092) is 2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline.
What is the SMILES notation for 2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline?
The canonical SMILES for 2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline is Cc1cc([N+](=O)[O-])ccc1NCC(C)CN1CCCCC1.
What is the InChIKey of 2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline?
The InChIKey is KQLVVOZJKVQIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13(12-18-8-4-3-5-9-18)11-17-16-7-6-15(19(20)21)10-14(16)2/h6-7,10,13,17H,3-5,8-9,11-12H2,1-2H3.
What are the key properties of 2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline?
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline has a molecular weight of 291.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline is sourced from PubChem (CID 61020092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).