3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline

C14H22IN — CID 43716218

IUPAC3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline
SMILESCc1ccc(NC(C)CCC(C)C)cc1I
InChIInChI=1S/C14H22IN/c1-10(2)5-7-12(4)16-13-8-6-11(3)14(15)9-13/h6,8-10,12,16H,5,7H2,1-4H3
InChIKeyNPMJPJLXGDCCJW-UHFFFAOYSA-N
MW331.24 g/mol
LogP4.84
Rot. Bonds5

About 3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline

3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline (PubChem CID 43716218) has the molecular formula C14H22IN and a molecular weight of 331.24 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline.

Molecular Properties

Compound Name3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline
PubChem CID43716218
Molecular FormulaC14H22IN
Molecular Weight331.24 g/mol
Exact Mass331.08
IUPAC Name3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline
SMILESCc1ccc(NC(C)CCC(C)C)cc1I
InChIInChI=1S/C14H22IN/c1-10(2)5-7-12(4)16-13-8-6-11(3)14(15)9-13/h6,8-10,12,16H,5,7H2,1-4H3
InChIKeyNPMJPJLXGDCCJW-UHFFFAOYSA-N
XLogP4.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline
CID 63464565
N-(1-ethylsulfonylpropan-2-yl)-3-iodo-4-methylaniline
CID 115917176
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine
CID 159136598
3-iodo-N-(4-methoxy-4-methylpentan-2-yl)-4-methylaniline
CID 43716067
4-fluoro-3-methyl-N-(5-methylhexan-2-yl)aniline
CID 63478411
3-N-(3-iodo-4-methylphenyl)butane-2,3-diamine
CID 130574019
N-but-3-yn-2-yl-3-iodo-4-methylaniline
CID 130498087
4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine
CID 106750847
2-(3-iodo-4-methylanilino)-N-(2-methylpropyl)propanamide
CID 113219253
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 81277688
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine;1-N,4-N-di(butan-2-yl)benzene-1,4-diamine
CID 19805826

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline?
The IUPAC name of 3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline (CID 43716218) is 3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline.
What is the SMILES notation for 3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline?
The canonical SMILES for 3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline is Cc1ccc(NC(C)CCC(C)C)cc1I.
What is the InChIKey of 3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline?
The InChIKey is NPMJPJLXGDCCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22IN/c1-10(2)5-7-12(4)16-13-8-6-11(3)14(15)9-13/h6,8-10,12,16H,5,7H2,1-4H3.
What are the key properties of 3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline?
3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline has a molecular weight of 331.24 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline is sourced from PubChem (CID 43716218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).