4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol

C15H15ClN2O3 — CID 103144866

IUPAC4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol
SMILESCc1cc([N+](=O)[O-])c(C)cc1NCc1cc(Cl)ccc1O
InChIInChI=1S/C15H15ClN2O3/c1-9-6-14(18(20)21)10(2)5-13(9)17-8-11-7-12(16)3-4-15(11)19/h3-7,17,19H,8H2,1-2H3
InChIKeyNPPOJTADMBWYJP-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.18
Rot. Bonds4

About 4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol

4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol (PubChem CID 103144866) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol
PubChem CID103144866
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol
SMILESCc1cc([N+](=O)[O-])c(C)cc1NCc1cc(Cl)ccc1O
InChIInChI=1S/C15H15ClN2O3/c1-9-6-14(18(20)21)10(2)5-13(9)17-8-11-7-12(16)3-4-15(11)19/h3-7,17,19H,8H2,1-2H3
InChIKeyNPPOJTADMBWYJP-UHFFFAOYSA-N
XLogP4.18
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol
CID 104815103
2-[(2,5-dimethyl-4-nitroanilino)methyl]-4-fluorophenol
CID 107694590
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol
CID 107738011
4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol
CID 107686077
2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol
CID 107694431
2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 103144964
4-bromo-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 107737706
2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104814812
N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103144911
4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115912338
2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol
CID 43729647

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol?
The IUPAC name of 4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol (CID 103144866) is 4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol.
What is the SMILES notation for 4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol?
The canonical SMILES for 4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol is Cc1cc([N+](=O)[O-])c(C)cc1NCc1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol?
The InChIKey is NPPOJTADMBWYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-9-6-14(18(20)21)10(2)5-13(9)17-8-11-7-12(16)3-4-15(11)19/h3-7,17,19H,8H2,1-2H3.
What are the key properties of 4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol?
4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol has a molecular weight of 306.75 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol is sourced from PubChem (CID 103144866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).