N-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline

C21H27N3O2 — CID 66889253

IUPACN-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline
SMILESCc1cc(NCC2CCCCN2Cc2ccccc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C21H27N3O2/c1-16-12-20(21(24(25)26)13-17(16)2)22-14-19-10-6-7-11-23(19)15-18-8-4-3-5-9-18/h3-5,8-9,12-13,19,22H,6-7,10-11,14-15H2,1-2H3
InChIKeyIHWVBNGGSBWXIC-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.68
Rot. Bonds6

About N-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline

N-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline (PubChem CID 66889253) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline
PubChem CID66889253
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline
SMILESCc1cc(NCC2CCCCN2Cc2ccccc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C21H27N3O2/c1-16-12-20(21(24(25)26)13-17(16)2)22-14-19-10-6-7-11-23(19)15-18-8-4-3-5-9-18/h3-5,8-9,12-13,19,22H,6-7,10-11,14-15H2,1-2H3
InChIKeyIHWVBNGGSBWXIC-UHFFFAOYSA-N
XLogP4.68
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.68
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-[(1-benzylpyrrolidin-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133401899
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
[1-[[4-(ethylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208428
(1-benzylpiperidin-2-yl)methylhydrazine
CID 53402111
[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208427
N-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine
CID 63847849
3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911335
2-[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]ethanol
CID 62184446
[2-nitro-4-[(2-propylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 83045221
1-benzyl-2-(nitromethyl)pyrrolidine
CID 25198322
4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile
CID 133458156
N-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylpropan-2-amine
CID 62580013

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline?
The IUPAC name of N-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline (CID 66889253) is N-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline.
What is the SMILES notation for N-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline?
The canonical SMILES for N-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline is Cc1cc(NCC2CCCCN2Cc2ccccc2)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline?
The InChIKey is IHWVBNGGSBWXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-12-20(21(24(25)26)13-17(16)2)22-14-19-10-6-7-11-23(19)15-18-8-4-3-5-9-18/h3-5,8-9,12-13,19,22H,6-7,10-11,14-15H2,1-2H3.
What are the key properties of N-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline?
N-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline has a molecular weight of 353.47 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-2-yl)methyl]-4,5-dimethyl-2-nitroaniline is sourced from PubChem (CID 66889253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).