1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine

C27H31N3O3 — CID 73053916

IUPAC1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine
SMILESCc1cc(C)c(Oc2ccc([N+](=O)[O-])c(NC3CCN(Cc4ccccc4)CC3)c2)c(C)c1
InChIInChI=1S/C27H31N3O3/c1-19-15-20(2)27(21(3)16-19)33-24-9-10-26(30(31)32)25(17-24)28-23-11-13-29(14-12-23)18-22-7-5-4-6-8-22/h4-10,15-17,23,28H,11-14,18H2,1-3H3
InChIKeyACAKJFBWGGYRIY-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.39
Rot. Bonds7

About 1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine

1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine (PubChem CID 73053916) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine.

Molecular Properties

Compound Name1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine
PubChem CID73053916
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine
SMILESCc1cc(C)c(Oc2ccc([N+](=O)[O-])c(NC3CCN(Cc4ccccc4)CC3)c2)c(C)c1
InChIInChI=1S/C27H31N3O3/c1-19-15-20(2)27(21(3)16-19)33-24-9-10-26(30(31)32)25(17-24)28-23-11-13-29(14-12-23)18-22-7-5-4-6-8-22/h4-10,15-17,23,28H,11-14,18H2,1-3H3
InChIKeyACAKJFBWGGYRIY-UHFFFAOYSA-N
XLogP6.39
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[3-[[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]amino]-4-nitrophenoxy]-3,5-dimethylbenzonitrile
CID 73053920
4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile
CID 16558687
N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide
CID 26691349
N-(1-benzylpiperidin-4-yl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 46823312
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-8-nitroisoquinolin-5-amine
CID 55827431
N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62098256
N-(2-methoxy-4-nitrophenyl)-1-[(3-methylphenyl)methyl]piperidin-4-amine
CID 4646578
N-(5-fluoro-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62375924
1-benzyl-3-(3-methyl-4-nitrophenyl)pyrrolidine;carbon dioxide
CID 159423186
N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 24513186
N-(1-benzylpiperidin-4-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 18197763
(3aS,5R,7aS)-2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129424618

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine?
The IUPAC name of 1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine (CID 73053916) is 1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine.
What is the SMILES notation for 1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine?
The canonical SMILES for 1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine is Cc1cc(C)c(Oc2ccc([N+](=O)[O-])c(NC3CCN(Cc4ccccc4)CC3)c2)c(C)c1.
What is the InChIKey of 1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine?
The InChIKey is ACAKJFBWGGYRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-19-15-20(2)27(21(3)16-19)33-24-9-10-26(30(31)32)25(17-24)28-23-11-13-29(14-12-23)18-22-7-5-4-6-8-22/h4-10,15-17,23,28H,11-14,18H2,1-3H3.
What are the key properties of 1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine?
1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine has a molecular weight of 445.56 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine is sourced from PubChem (CID 73053916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).