5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol

C14H21ClN2O3 — CID 106145084

IUPAC5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCC(C)(C)CCCO
InChIInChI=1S/C14H21ClN2O3/c1-10-7-13(17(19)20)11(15)8-12(10)16-9-14(2,3)5-4-6-18/h7-8,16,18H,4-6,9H2,1-3H3
InChIKeyPDJUSJUZOWIQOD-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.77
Rot. Bonds7

About 5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol

5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol (PubChem CID 106145084) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol
PubChem CID106145084
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCC(C)(C)CCCO
InChIInChI=1S/C14H21ClN2O3/c1-10-7-13(17(19)20)11(15)8-12(10)16-9-14(2,3)5-4-6-18/h7-8,16,18H,4-6,9H2,1-3H3
InChIKeyPDJUSJUZOWIQOD-UHFFFAOYSA-N
XLogP3.77
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.77
H-Bond Donors ≤ 52
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

2-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 104667993
3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide
CID 106278223
5-chloro-2-methyl-4-nitro-N-(2,2,3,3-tetrafluoropropyl)aniline
CID 106293604
4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol
CID 106145258
4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol
CID 106144637
5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145088
2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107849353
4-(5-chloro-2-methyl-4-nitroanilino)butanamide
CID 115555717
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
5-(4-bromo-5-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145185
4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid
CID 115555401
1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 113334501

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol?
The IUPAC name of 5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol (CID 106145084) is 5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol?
The canonical SMILES for 5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol is Cc1cc([N+](=O)[O-])c(Cl)cc1NCC(C)(C)CCCO.
What is the InChIKey of 5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol?
The InChIKey is PDJUSJUZOWIQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-10-7-13(17(19)20)11(15)8-12(10)16-9-14(2,3)5-4-6-18/h7-8,16,18H,4-6,9H2,1-3H3.
What are the key properties of 5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol?
5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol has a molecular weight of 300.79 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106145084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).