2-chloro-4-iodo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline

C18H19ClIN — CID 63445713

IUPAC2-chloro-4-iodo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline
SMILESCC(Nc1ccc(I)cc1Cl)c1ccc2c(c1)CCCC2
InChIInChI=1S/C18H19ClIN/c1-12(21-18-9-8-16(20)11-17(18)19)14-7-6-13-4-2-3-5-15(13)10-14/h6-12,21H,2-5H2,1H3
InChIKeyURTMJXIBRDFNBE-UHFFFAOYSA-N
MW411.71 g/mol
LogP6.00
Rot. Bonds3

About 2-chloro-4-iodo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline

2-chloro-4-iodo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline (PubChem CID 63445713) has the molecular formula C18H19ClIN and a molecular weight of 411.71 g/mol. Its IUPAC name is 2-chloro-4-iodo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2-chloro-4-iodo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline
PubChem CID63445713
Molecular FormulaC18H19ClIN
Molecular Weight411.71 g/mol
Exact Mass411.03
IUPAC Name2-chloro-4-iodo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline
SMILESCC(Nc1ccc(I)cc1Cl)c1ccc2c(c1)CCCC2
InChIInChI=1S/C18H19ClIN/c1-12(21-18-9-8-16(20)11-17(18)19)14-7-6-13-4-2-3-5-15(13)10-14/h6-12,21H,2-5H2,1H3
InChIKeyURTMJXIBRDFNBE-UHFFFAOYSA-N
XLogP6.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.71
LogP ≤ 56.00
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

4-bromo-2-chloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]aniline
CID 43347187
2-chloro-4-iodo-N-[1-(4-iodophenyl)ethyl]aniline
CID 43788776
2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-iodoaniline
CID 43733695
2-chloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-iodoaniline
CID 83069214
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-iodoaniline
CID 43124478
2-chloro-4-iodo-N-(3-methylbutan-2-yl)aniline
CID 43733742
3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline
CID 107572608
2,5-dibromo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline
CID 63446241
2-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-methylaniline
CID 43100834
2-methoxy-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline
CID 43110062
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3,5-dimethylaniline
CID 43100562
2-chloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-6-methylaniline
CID 66254017

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline?
The IUPAC name of 2-chloro-4-iodo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline (CID 63445713) is 2-chloro-4-iodo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline.
What is the SMILES notation for 2-chloro-4-iodo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline?
The canonical SMILES for 2-chloro-4-iodo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline is CC(Nc1ccc(I)cc1Cl)c1ccc2c(c1)CCCC2.
What is the InChIKey of 2-chloro-4-iodo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline?
The InChIKey is URTMJXIBRDFNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClIN/c1-12(21-18-9-8-16(20)11-17(18)19)14-7-6-13-4-2-3-5-15(13)10-14/h6-12,21H,2-5H2,1H3.
What are the key properties of 2-chloro-4-iodo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline?
2-chloro-4-iodo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline has a molecular weight of 411.71 g/mol, XLogP of 6.00, 3 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-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline is sourced from PubChem (CID 63445713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).