2-chloro-4-iodo-N-(1-phenylbutan-2-yl)aniline

C16H17ClIN — CID 79007429

IUPAC2-chloro-4-iodo-N-(1-phenylbutan-2-yl)aniline
SMILESCCC(Cc1ccccc1)Nc1ccc(I)cc1Cl
InChIInChI=1S/C16H17ClIN/c1-2-14(10-12-6-4-3-5-7-12)19-16-9-8-13(18)11-15(16)17/h3-9,11,14,19H,2,10H2,1H3
InChIKeyLDEPMABNMBTKPQ-UHFFFAOYSA-N
MW385.68 g/mol
LogP5.38
Rot. Bonds5

About 2-chloro-4-iodo-N-(1-phenylbutan-2-yl)aniline

2-chloro-4-iodo-N-(1-phenylbutan-2-yl)aniline (PubChem CID 79007429) has the molecular formula C16H17ClIN and a molecular weight of 385.68 g/mol. Its IUPAC name is 2-chloro-4-iodo-N-(1-phenylbutan-2-yl)aniline.

Molecular Properties

Compound Name2-chloro-4-iodo-N-(1-phenylbutan-2-yl)aniline
PubChem CID79007429
Molecular FormulaC16H17ClIN
Molecular Weight385.68 g/mol
Exact Mass385.01
IUPAC Name2-chloro-4-iodo-N-(1-phenylbutan-2-yl)aniline
SMILESCCC(Cc1ccccc1)Nc1ccc(I)cc1Cl
InChIInChI=1S/C16H17ClIN/c1-2-14(10-12-6-4-3-5-7-12)19-16-9-8-13(18)11-15(16)17/h3-9,11,14,19H,2,10H2,1H3
InChIKeyLDEPMABNMBTKPQ-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.68
LogP ≤ 55.38
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

2,5-dichloro-4-methyl-N-(1-phenylbutan-2-yl)aniline
CID 104726531
3,5-dichloro-N-(1-phenylbutan-2-yl)aniline
CID 79007274
3-(2-chloro-4-iodoanilino)-N'-hydroxypentanimidamide
CID 107607002
2-chloro-4-iodo-N-(3-methylpentan-2-yl)aniline
CID 43733550
2-chloro-4-iodo-N-pentan-2-ylaniline
CID 43733727
3-chloro-4-methoxy-N-(1-phenylbutan-2-yl)aniline
CID 79007273
2-chloro-4-iodo-N-(4-methyl-4-phenylpentan-2-yl)aniline
CID 63445453
2,4-dimethoxy-N-(1-phenylbutan-2-yl)aniline
CID 79008614
[2-(1-phenylbutan-2-ylamino)phenyl]methanol
CID 79007205
4-ethoxy-2-methyl-N-(1-phenylbutan-2-yl)aniline
CID 79008767
2-chloro-4-methyl-N-pentan-3-ylaniline
CID 28967739
2-chloro-4-iodo-N-(3-methylbutan-2-yl)aniline
CID 43733742

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodo-N-(1-phenylbutan-2-yl)aniline?
The IUPAC name of 2-chloro-4-iodo-N-(1-phenylbutan-2-yl)aniline (CID 79007429) is 2-chloro-4-iodo-N-(1-phenylbutan-2-yl)aniline.
What is the SMILES notation for 2-chloro-4-iodo-N-(1-phenylbutan-2-yl)aniline?
The canonical SMILES for 2-chloro-4-iodo-N-(1-phenylbutan-2-yl)aniline is CCC(Cc1ccccc1)Nc1ccc(I)cc1Cl.
What is the InChIKey of 2-chloro-4-iodo-N-(1-phenylbutan-2-yl)aniline?
The InChIKey is LDEPMABNMBTKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClIN/c1-2-14(10-12-6-4-3-5-7-12)19-16-9-8-13(18)11-15(16)17/h3-9,11,14,19H,2,10H2,1H3.
What are the key properties of 2-chloro-4-iodo-N-(1-phenylbutan-2-yl)aniline?
2-chloro-4-iodo-N-(1-phenylbutan-2-yl)aniline has a molecular weight of 385.68 g/mol, XLogP of 5.38, 5 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-(1-phenylbutan-2-yl)aniline is sourced from PubChem (CID 79007429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).