2-chloro-4-iodo-N-(3-methylcyclohexyl)aniline

C13H17ClIN — CID 43733640

IUPAC2-chloro-4-iodo-N-(3-methylcyclohexyl)aniline
SMILESCC1CCCC(Nc2ccc(I)cc2Cl)C1
InChIInChI=1S/C13H17ClIN/c1-9-3-2-4-11(7-9)16-13-6-5-10(15)8-12(13)14/h5-6,8-9,11,16H,2-4,7H2,1H3
InChIKeySJQVQIFIRDVXML-UHFFFAOYSA-N
MW349.64 g/mol
LogP4.94
Rot. Bonds2

About 2-chloro-4-iodo-N-(3-methylcyclohexyl)aniline

2-chloro-4-iodo-N-(3-methylcyclohexyl)aniline (PubChem CID 43733640) has the molecular formula C13H17ClIN and a molecular weight of 349.64 g/mol. Its IUPAC name is 2-chloro-4-iodo-N-(3-methylcyclohexyl)aniline.

Molecular Properties

Compound Name2-chloro-4-iodo-N-(3-methylcyclohexyl)aniline
PubChem CID43733640
Molecular FormulaC13H17ClIN
Molecular Weight349.64 g/mol
Exact Mass349.01
IUPAC Name2-chloro-4-iodo-N-(3-methylcyclohexyl)aniline
SMILESCC1CCCC(Nc2ccc(I)cc2Cl)C1
InChIInChI=1S/C13H17ClIN/c1-9-3-2-4-11(7-9)16-13-6-5-10(15)8-12(13)14/h5-6,8-9,11,16H,2-4,7H2,1H3
InChIKeySJQVQIFIRDVXML-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.64
LogP ≤ 54.94
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-chloro-4-iodophenyl)-4-ethylcycloheptan-1-amine
CID 65083669
2-chloro-N-(3-ethylcyclopentyl)-4-iodoaniline
CID 64502131
2,4-dichloro-N-(3-methylcyclopentyl)aniline
CID 64502454
4-chloro-2-methyl-N-(3-methylcyclohexyl)aniline
CID 43111567
2-chloro-5-fluoro-N-(3-methylcyclohexyl)aniline
CID 107527568
2-chloro-4-iodo-N-(4-methoxycyclohexyl)aniline
CID 113414367
2-chloro-4-fluoro-N-(3-methylcyclopentyl)aniline
CID 64502485
2-chloro-5-methoxy-N-(3-methylcyclohexyl)aniline
CID 55193326
2-(2-chloro-4-iodoanilino)cyclopentan-1-ol
CID 107606370
4-chloro-2,5-dimethoxy-N-(3-methylcyclohexyl)aniline
CID 43096450
2-chloro-4-iodo-N-(2-methylsulfonylcyclopentyl)aniline
CID 65044044
2,4-difluoro-N-(3-methylcyclohexyl)aniline
CID 43104581

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodo-N-(3-methylcyclohexyl)aniline?
The IUPAC name of 2-chloro-4-iodo-N-(3-methylcyclohexyl)aniline (CID 43733640) is 2-chloro-4-iodo-N-(3-methylcyclohexyl)aniline.
What is the SMILES notation for 2-chloro-4-iodo-N-(3-methylcyclohexyl)aniline?
The canonical SMILES for 2-chloro-4-iodo-N-(3-methylcyclohexyl)aniline is CC1CCCC(Nc2ccc(I)cc2Cl)C1.
What is the InChIKey of 2-chloro-4-iodo-N-(3-methylcyclohexyl)aniline?
The InChIKey is SJQVQIFIRDVXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClIN/c1-9-3-2-4-11(7-9)16-13-6-5-10(15)8-12(13)14/h5-6,8-9,11,16H,2-4,7H2,1H3.
What are the key properties of 2-chloro-4-iodo-N-(3-methylcyclohexyl)aniline?
2-chloro-4-iodo-N-(3-methylcyclohexyl)aniline has a molecular weight of 349.64 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-iodo-N-(3-methylcyclohexyl)aniline is sourced from PubChem (CID 43733640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).