3-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-methoxyaniline

C18H20BrNO — CID 82860544

IUPAC3-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NC(C)c2ccc3c(c2)CCC3)c1
InChIInChI=1S/C18H20BrNO/c1-12(14-7-6-13-4-3-5-15(13)8-14)20-17-9-16(19)10-18(11-17)21-2/h6-12,20H,3-5H2,1-2H3
InChIKeyHIGSJCDQOWKSSG-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.12
Rot. Bonds4

About 3-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-methoxyaniline

3-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-methoxyaniline (PubChem CID 82860544) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 3-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-methoxyaniline
PubChem CID82860544
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name3-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-methoxyaniline
SMILESCOc1cc(Br)cc(NC(C)c2ccc3c(c2)CCC3)c1
InChIInChI=1S/C18H20BrNO/c1-12(14-7-6-13-4-3-5-15(13)8-14)20-17-9-16(19)10-18(11-17)21-2/h6-12,20H,3-5H2,1-2H3
InChIKeyHIGSJCDQOWKSSG-UHFFFAOYSA-N
XLogP5.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[1-(4-bromophenyl)ethyl]-5-methoxyaniline
CID 82858148
3-bromo-N-[1-(4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857305
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3,5-dimethylaniline
CID 43100562
3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methoxyaniline
CID 82857288
3-[1-(3-bromo-5-methoxyanilino)ethyl]phenol
CID 82857287
3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline
CID 107582000
3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline
CID 107572608
(1R)-1-(4-bromophenyl)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]ethanamine
CID 81356166
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]thiophen-3-amine
CID 66352791
5-[bromo-(4-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 63437562
5-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-fluoroaniline
CID 43555233

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-methoxyaniline?
The IUPAC name of 3-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-methoxyaniline (CID 82860544) is 3-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-methoxyaniline.
What is the SMILES notation for 3-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-methoxyaniline?
The canonical SMILES for 3-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-methoxyaniline is COc1cc(Br)cc(NC(C)c2ccc3c(c2)CCC3)c1.
What is the InChIKey of 3-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-methoxyaniline?
The InChIKey is HIGSJCDQOWKSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-12(14-7-6-13-4-3-5-15(13)8-14)20-17-9-16(19)10-18(11-17)21-2/h6-12,20H,3-5H2,1-2H3.
What are the key properties of 3-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-methoxyaniline?
3-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-methoxyaniline has a molecular weight of 346.27 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-5-methoxyaniline is sourced from PubChem (CID 82860544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).