2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline

C16H25N3O2 — CID 106641300

IUPAC2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline
SMILESCc1cc([N+](=O)[O-])ccc1N(CC1CCCCN1)C(C)C
InChIInChI=1S/C16H25N3O2/c1-12(2)18(11-14-6-4-5-9-17-14)16-8-7-15(19(20)21)10-13(16)3/h7-8,10,12,14,17H,4-6,9,11H2,1-3H3
InChIKeyBEWFUHFEXDUMOY-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.26
Rot. Bonds5

About 2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline

2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline (PubChem CID 106641300) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline.

Molecular Properties

Compound Name2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline
PubChem CID106641300
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline
SMILESCc1cc([N+](=O)[O-])ccc1N(CC1CCCCN1)C(C)C
InChIInChI=1S/C16H25N3O2/c1-12(2)18(11-14-6-4-5-9-17-14)16-8-7-15(19(20)21)10-13(16)3/h7-8,10,12,14,17H,4-6,9,11H2,1-3H3
InChIKeyBEWFUHFEXDUMOY-UHFFFAOYSA-N
XLogP3.26
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.26
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-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619611
N-cyclopropyl-2-methyl-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641222
N-(2-methoxyethyl)-2-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106620883
2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619014
5-bromo-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619071
N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106640984
N-methyl-1-(4-nitrophenyl)-N-(piperidin-2-ylmethyl)ethanamine
CID 106623067
2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106640951
2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619709
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 106618663
5-bromo-4-fluoro-2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619089
N-methyl-N-[(4-nitrophenyl)methyl]-1-piperidin-2-ylmethanamine
CID 106622922

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline?
The IUPAC name of 2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline (CID 106641300) is 2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline.
What is the SMILES notation for 2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline?
The canonical SMILES for 2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline is Cc1cc([N+](=O)[O-])ccc1N(CC1CCCCN1)C(C)C.
What is the InChIKey of 2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline?
The InChIKey is BEWFUHFEXDUMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12(2)18(11-14-6-4-5-9-17-14)16-8-7-15(19(20)21)10-13(16)3/h7-8,10,12,14,17H,4-6,9,11H2,1-3H3.
What are the key properties of 2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline?
2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline has a molecular weight of 291.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline is sourced from PubChem (CID 106641300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).