2-chloro-4-iodo-N-(4-methyl-4-phenylpentan-2-yl)aniline

C18H21ClIN — CID 63445453

IUPAC2-chloro-4-iodo-N-(4-methyl-4-phenylpentan-2-yl)aniline
SMILESCC(CC(C)(C)c1ccccc1)Nc1ccc(I)cc1Cl
InChIInChI=1S/C18H21ClIN/c1-13(21-17-10-9-15(20)11-16(17)19)12-18(2,3)14-7-5-4-6-8-14/h4-11,13,21H,12H2,1-3H3
InChIKeyDJNLBTRJZKVBSE-UHFFFAOYSA-N
MW413.73 g/mol
LogP6.11
Rot. Bonds5

About 2-chloro-4-iodo-N-(4-methyl-4-phenylpentan-2-yl)aniline

2-chloro-4-iodo-N-(4-methyl-4-phenylpentan-2-yl)aniline (PubChem CID 63445453) has the molecular formula C18H21ClIN and a molecular weight of 413.73 g/mol. Its IUPAC name is 2-chloro-4-iodo-N-(4-methyl-4-phenylpentan-2-yl)aniline.

Molecular Properties

Compound Name2-chloro-4-iodo-N-(4-methyl-4-phenylpentan-2-yl)aniline
PubChem CID63445453
Molecular FormulaC18H21ClIN
Molecular Weight413.73 g/mol
Exact Mass413.04
IUPAC Name2-chloro-4-iodo-N-(4-methyl-4-phenylpentan-2-yl)aniline
SMILESCC(CC(C)(C)c1ccccc1)Nc1ccc(I)cc1Cl
InChIInChI=1S/C18H21ClIN/c1-13(21-17-10-9-15(20)11-16(17)19)12-18(2,3)14-7-5-4-6-8-14/h4-11,13,21H,12H2,1-3H3
InChIKeyDJNLBTRJZKVBSE-UHFFFAOYSA-N
XLogP6.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.73
LogP ≤ 56.11
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-chloro-5-methyl-N-(4-methyl-4-phenylpentan-2-yl)aniline
CID 107631333
4-iodo-N-(4-methyl-4-phenylpentan-2-yl)aniline
CID 43773231
3-iodo-N-(4-methyl-4-phenylpentan-2-yl)aniline
CID 43773347
2,6-dichloro-N-(4-methyl-4-phenylpentan-2-yl)aniline
CID 65468772
4-chloro-N-(4-methyl-4-phenylpentan-2-yl)pyridin-3-amine
CID 83165583
2-chloro-4-iodo-N-pentan-2-ylaniline
CID 43733727
2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64631157
2-bromo-5-methyl-N-(4-methyl-4-phenylpentan-2-yl)aniline
CID 82744754
2-chloro-4-iodo-N-(3-methylbutan-2-yl)aniline
CID 43733742
(2R)-N,4-dimethyl-4-phenylpentan-2-amine
CID 42077724
2-chloro-4-iodo-N-(1-phenylbutan-2-yl)aniline
CID 79007429
3-fluoro-2-methyl-N-(4-methyl-4-phenylpentan-2-yl)aniline
CID 63455215

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodo-N-(4-methyl-4-phenylpentan-2-yl)aniline?
The IUPAC name of 2-chloro-4-iodo-N-(4-methyl-4-phenylpentan-2-yl)aniline (CID 63445453) is 2-chloro-4-iodo-N-(4-methyl-4-phenylpentan-2-yl)aniline.
What is the SMILES notation for 2-chloro-4-iodo-N-(4-methyl-4-phenylpentan-2-yl)aniline?
The canonical SMILES for 2-chloro-4-iodo-N-(4-methyl-4-phenylpentan-2-yl)aniline is CC(CC(C)(C)c1ccccc1)Nc1ccc(I)cc1Cl.
What is the InChIKey of 2-chloro-4-iodo-N-(4-methyl-4-phenylpentan-2-yl)aniline?
The InChIKey is DJNLBTRJZKVBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClIN/c1-13(21-17-10-9-15(20)11-16(17)19)12-18(2,3)14-7-5-4-6-8-14/h4-11,13,21H,12H2,1-3H3.
What are the key properties of 2-chloro-4-iodo-N-(4-methyl-4-phenylpentan-2-yl)aniline?
2-chloro-4-iodo-N-(4-methyl-4-phenylpentan-2-yl)aniline has a molecular weight of 413.73 g/mol, XLogP of 6.11, 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-(4-methyl-4-phenylpentan-2-yl)aniline is sourced from PubChem (CID 63445453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).