2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine

C12H18IN3O2 — CID 66093296

IUPAC2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine
SMILESCC(C)CC(CN)Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C12H18IN3O2/c1-8(2)5-9(7-14)15-12-4-3-10(16(17)18)6-11(12)13/h3-4,6,8-9,15H,5,7,14H2,1-2H3
InChIKeyQTRBYOODUAFEBP-UHFFFAOYSA-N
MW363.20 g/mol
LogP2.98
Rot. Bonds6

About 2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine

2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine (PubChem CID 66093296) has the molecular formula C12H18IN3O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is 2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine
PubChem CID66093296
Molecular FormulaC12H18IN3O2
Molecular Weight363.20 g/mol
Exact Mass363.04
IUPAC Name2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine
SMILESCC(C)CC(CN)Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C12H18IN3O2/c1-8(2)5-9(7-14)15-12-4-3-10(16(17)18)6-11(12)13/h3-4,6,8-9,15H,5,7,14H2,1-2H3
InChIKeyQTRBYOODUAFEBP-UHFFFAOYSA-N
XLogP2.98
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 52.98
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

2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine
CID 66093085
2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline
CID 66093267
2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine
CID 80704672
2-(2-iodo-4-nitroanilino)propane-1,3-diol
CID 66093079
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
CID 60565262
2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline
CID 66094726
3-(2-iodo-4-nitroanilino)-4-methoxybutan-1-ol
CID 106157577
2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine
CID 103594176
N-(2-fluoroethyl)-2-iodo-4-nitroaniline
CID 130504221
2-(2-iodo-4-nitroanilino)-N,N-dimethylpropanamide
CID 66095124
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol
CID 63735960

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine?
The IUPAC name of 2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine (CID 66093296) is 2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine.
What is the SMILES notation for 2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine?
The canonical SMILES for 2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine is CC(C)CC(CN)Nc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine?
The InChIKey is QTRBYOODUAFEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O2/c1-8(2)5-9(7-14)15-12-4-3-10(16(17)18)6-11(12)13/h3-4,6,8-9,15H,5,7,14H2,1-2H3.
What are the key properties of 2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine?
2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine has a molecular weight of 363.20 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine is sourced from PubChem (CID 66093296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).