3-iodo-4-methyl-N-(2,4,4-trimethylcyclopentyl)aniline

C15H22IN — CID 106662008

IUPAC3-iodo-4-methyl-N-(2,4,4-trimethylcyclopentyl)aniline
SMILESCc1ccc(NC2CC(C)(C)CC2C)cc1I
InChIInChI=1S/C15H22IN/c1-10-5-6-12(7-13(10)16)17-14-9-15(3,4)8-11(14)2/h5-7,11,14,17H,8-9H2,1-4H3
InChIKeyCFVJZWHUFNGQTJ-UHFFFAOYSA-N
MW343.25 g/mol
LogP4.84
Rot. Bonds2

About 3-iodo-4-methyl-N-(2,4,4-trimethylcyclopentyl)aniline

3-iodo-4-methyl-N-(2,4,4-trimethylcyclopentyl)aniline (PubChem CID 106662008) has the molecular formula C15H22IN and a molecular weight of 343.25 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-(2,4,4-trimethylcyclopentyl)aniline.

Molecular Properties

Compound Name3-iodo-4-methyl-N-(2,4,4-trimethylcyclopentyl)aniline
PubChem CID106662008
Molecular FormulaC15H22IN
Molecular Weight343.25 g/mol
Exact Mass343.08
IUPAC Name3-iodo-4-methyl-N-(2,4,4-trimethylcyclopentyl)aniline
SMILESCc1ccc(NC2CC(C)(C)CC2C)cc1I
InChIInChI=1S/C15H22IN/c1-10-5-6-12(7-13(10)16)17-14-9-15(3,4)8-11(14)2/h5-7,11,14,17H,8-9H2,1-4H3
InChIKeyCFVJZWHUFNGQTJ-UHFFFAOYSA-N
XLogP4.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
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

N-(2,4,4-trimethylcyclopentyl)aniline
CID 106661502
4-ethyl-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106661610
5-[(2,4,4-trimethylcyclopentyl)amino]isoindole-1,3-dione
CID 106661628
4-N,4-N-diethyl-1-N-(2,4,4-trimethylcyclopentyl)benzene-1,4-diamine
CID 106661857
3-methyl-4-(tetrazol-1-yl)-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662117
3,4,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662480
3-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile
CID 106661595
[4-[(2,4,4-trimethylcyclopentyl)amino]phenyl]urea
CID 106662193
3-(3-iodo-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 112633569
4-cyclopentyloxy-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106661973
3-(diethylaminomethyl)-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662084
4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine
CID 79731241

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-(2,4,4-trimethylcyclopentyl)aniline?
The IUPAC name of 3-iodo-4-methyl-N-(2,4,4-trimethylcyclopentyl)aniline (CID 106662008) is 3-iodo-4-methyl-N-(2,4,4-trimethylcyclopentyl)aniline.
What is the SMILES notation for 3-iodo-4-methyl-N-(2,4,4-trimethylcyclopentyl)aniline?
The canonical SMILES for 3-iodo-4-methyl-N-(2,4,4-trimethylcyclopentyl)aniline is Cc1ccc(NC2CC(C)(C)CC2C)cc1I.
What is the InChIKey of 3-iodo-4-methyl-N-(2,4,4-trimethylcyclopentyl)aniline?
The InChIKey is CFVJZWHUFNGQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22IN/c1-10-5-6-12(7-13(10)16)17-14-9-15(3,4)8-11(14)2/h5-7,11,14,17H,8-9H2,1-4H3.
What are the key properties of 3-iodo-4-methyl-N-(2,4,4-trimethylcyclopentyl)aniline?
3-iodo-4-methyl-N-(2,4,4-trimethylcyclopentyl)aniline has a molecular weight of 343.25 g/mol, XLogP of 4.84, 2 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-(2,4,4-trimethylcyclopentyl)aniline is sourced from PubChem (CID 106662008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).