2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol

C19H23N3O3 — CID 782645

IUPAC2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol
SMILESCc1cccc(N2CCN(Cc3cc([N+](=O)[O-])ccc3O)CC2)c1C
InChIInChI=1S/C19H23N3O3/c1-14-4-3-5-18(15(14)2)21-10-8-20(9-11-21)13-16-12-17(22(24)25)6-7-19(16)23/h3-7,12,23H,8-11,13H2,1-2H3
InChIKeyMIBPKIXRYPTPLR-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.24
Rot. Bonds4

About 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol

2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol (PubChem CID 782645) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol
PubChem CID782645
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol
SMILESCc1cccc(N2CCN(Cc3cc([N+](=O)[O-])ccc3O)CC2)c1C
InChIInChI=1S/C19H23N3O3/c1-14-4-3-5-18(15(14)2)21-10-8-20(9-11-21)13-16-12-17(22(24)25)6-7-19(16)23/h3-7,12,23H,8-11,13H2,1-2H3
InChIKeyMIBPKIXRYPTPLR-UHFFFAOYSA-N
XLogP3.24
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 783305
1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791416
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8582945
1-(2,3-dimethylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;oxalic acid
CID 163327678
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78793479
2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673497
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 17066546
methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate
CID 155737281
1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(2,3-dimethylphenyl)piperazine
CID 8582727
dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate
CID 139159274
2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673436

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol?
The IUPAC name of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol (CID 782645) is 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol is Cc1cccc(N2CCN(Cc3cc([N+](=O)[O-])ccc3O)CC2)c1C.
What is the InChIKey of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol?
The InChIKey is MIBPKIXRYPTPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14-4-3-5-18(15(14)2)21-10-8-20(9-11-21)13-16-12-17(22(24)25)6-7-19(16)23/h3-7,12,23H,8-11,13H2,1-2H3.
What are the key properties of 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol?
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol has a molecular weight of 341.41 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol is sourced from PubChem (CID 782645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).