3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol

C13H19IN2O3 — CID 106350723

IUPAC3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)Nc1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C13H19IN2O3/c1-13(2,3)12(6-7-17)15-9-4-5-11(16(18)19)10(14)8-9/h4-5,8,12,15,17H,6-7H2,1-3H3
InChIKeyBRPVDUAIKMKYGY-UHFFFAOYSA-N
MW378.21 g/mol
LogP3.41
Rot. Bonds5

About 3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol

3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol (PubChem CID 106350723) has the molecular formula C13H19IN2O3 and a molecular weight of 378.21 g/mol. Its IUPAC name is 3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol
PubChem CID106350723
Molecular FormulaC13H19IN2O3
Molecular Weight378.21 g/mol
Exact Mass378.04
IUPAC Name3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)Nc1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C13H19IN2O3/c1-13(2,3)12(6-7-17)15-9-4-5-11(16(18)19)10(14)8-9/h4-5,8,12,15,17H,6-7H2,1-3H3
InChIKeyBRPVDUAIKMKYGY-UHFFFAOYSA-N
XLogP3.41
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350920
2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine
CID 106493472
1-(3-iodo-4-nitroanilino)pentan-3-ol
CID 113259160
4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol
CID 103696584
3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline
CID 106493264
4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol
CID 114177080
N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline
CID 106493911
N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline
CID 103715303
3-iodo-4-nitro-N-(1-phenylethyl)aniline
CID 106493116
(3R)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol
CID 95775345
(3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol
CID 95775344
methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate
CID 106493211

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol (CID 106350723) is 3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol is CC(C)(C)C(CCO)Nc1ccc([N+](=O)[O-])c(I)c1.
What is the InChIKey of 3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol?
The InChIKey is BRPVDUAIKMKYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O3/c1-13(2,3)12(6-7-17)15-9-4-5-11(16(18)19)10(14)8-9/h4-5,8,12,15,17H,6-7H2,1-3H3.
What are the key properties of 3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol?
3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol has a molecular weight of 378.21 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106350723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).