2-[(2,4-dimethylpiperidin-1-yl)methyl]-4-nitroaniline

C14H21N3O2 — CID 62332198

IUPAC2-[(2,4-dimethylpiperidin-1-yl)methyl]-4-nitroaniline
SMILESCC1CCN(Cc2cc([N+](=O)[O-])ccc2N)C(C)C1
InChIInChI=1S/C14H21N3O2/c1-10-5-6-16(11(2)7-10)9-12-8-13(17(18)19)3-4-14(12)15/h3-4,8,10-11H,5-7,9,15H2,1-2H3
InChIKeyXZQKWKXOEKNZFQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.80
Rot. Bonds3

About 2-[(2,4-dimethylpiperidin-1-yl)methyl]-4-nitroaniline

2-[(2,4-dimethylpiperidin-1-yl)methyl]-4-nitroaniline (PubChem CID 62332198) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[(2,4-dimethylpiperidin-1-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-[(2,4-dimethylpiperidin-1-yl)methyl]-4-nitroaniline
PubChem CID62332198
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-[(2,4-dimethylpiperidin-1-yl)methyl]-4-nitroaniline
SMILESCC1CCN(Cc2cc([N+](=O)[O-])ccc2N)C(C)C1
InChIInChI=1S/C14H21N3O2/c1-10-5-6-16(11(2)7-10)9-12-8-13(17(18)19)3-4-14(12)15/h3-4,8,10-11H,5-7,9,15H2,1-2H3
InChIKeyXZQKWKXOEKNZFQ-UHFFFAOYSA-N
XLogP2.80
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylpiperidine
CID 62329976
4-chloro-2-[(2,4-dimethylpiperidin-1-yl)methyl]aniline
CID 79582479
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-nitroaniline
CID 102728151
1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
CID 104680397
ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62182448
[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol
CID 62176642
3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62478851
[4-methyl-1-[(4-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 103440433
N-methyl-2-[(2-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178934
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline
CID 103538644
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894
1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol
CID 62208090

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylpiperidin-1-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-[(2,4-dimethylpiperidin-1-yl)methyl]-4-nitroaniline (CID 62332198) is 2-[(2,4-dimethylpiperidin-1-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-[(2,4-dimethylpiperidin-1-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-[(2,4-dimethylpiperidin-1-yl)methyl]-4-nitroaniline is CC1CCN(Cc2cc([N+](=O)[O-])ccc2N)C(C)C1.
What is the InChIKey of 2-[(2,4-dimethylpiperidin-1-yl)methyl]-4-nitroaniline?
The InChIKey is XZQKWKXOEKNZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-5-6-16(11(2)7-10)9-12-8-13(17(18)19)3-4-14(12)15/h3-4,8,10-11H,5-7,9,15H2,1-2H3.
What are the key properties of 2-[(2,4-dimethylpiperidin-1-yl)methyl]-4-nitroaniline?
2-[(2,4-dimethylpiperidin-1-yl)methyl]-4-nitroaniline has a molecular weight of 263.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylpiperidin-1-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 62332198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).