4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-methylaniline

C20H24BrNO — CID 88996688

IUPAC4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-methylaniline
SMILESCOc1c(/C=C/c2ccc(N)cc2C)cc(Br)cc1C(C)(C)C
InChIInChI=1S/C20H24BrNO/c1-13-10-17(22)9-8-14(13)6-7-15-11-16(21)12-18(19(15)23-5)20(2,3)4/h6-12H,22H2,1-5H3/b7-6+
InChIKeyLSNKITRKKLNNCE-VOTSOKGWSA-N
MW374.32 g/mol
LogP5.82
Rot. Bonds3

About 4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-methylaniline

4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-methylaniline (PubChem CID 88996688) has the molecular formula C20H24BrNO and a molecular weight of 374.32 g/mol. Its IUPAC name is 4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-methylaniline.

Molecular Properties

Compound Name4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-methylaniline
PubChem CID88996688
Molecular FormulaC20H24BrNO
Molecular Weight374.32 g/mol
Exact Mass373.10
IUPAC Name4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-methylaniline
SMILESCOc1c(/C=C/c2ccc(N)cc2C)cc(Br)cc1C(C)(C)C
InChIInChI=1S/C20H24BrNO/c1-13-10-17(22)9-8-14(13)6-7-15-11-16(21)12-18(19(15)23-5)20(2,3)4/h6-12H,22H2,1-5H3/b7-6+
InChIKeyLSNKITRKKLNNCE-VOTSOKGWSA-N
XLogP5.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.32
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]pyridine
CID 67070335
N-[4-[2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]phenyl]ethanesulfonamide
CID 77259945
N-[4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide
CID 67286866
2-[(E)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethenyl]-5-methylbenzaldehyde
CID 87415054
4-[2-[4-[[4-[2-[4-[[4-[2-[4-[[4-[2-(4-amino-2-methylphenyl)ethenyl]-3-methylphenyl]diazenyl]-2-methylphenyl]ethenyl]-3-methylphenyl]diazenyl]-2-methylphenyl]ethenyl]-3-methylphenyl]diazenyl]-2-methylphenyl]ethenyl]-3-methylaniline
CID 59729744
1-tert-butyl-5-iodo-2-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 59372480
2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid
CID 117485194
1-tert-butyl-2,3-dimethoxy-4,5-dimethylbenzene
CID 173207102
N-[(5-bromo-3-tert-butyl-2-methoxyphenyl)methyl]hydroxylamine
CID 117465362
(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid
CID 112621467
3-bromo-5-tert-butyl-2-chloro-4-methoxyaniline
CID 118612819
(E)-3-(4-amino-2-methylphenyl)prop-2-enoate
CID 23157274

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-methylaniline?
The IUPAC name of 4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-methylaniline (CID 88996688) is 4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-methylaniline.
What is the SMILES notation for 4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-methylaniline?
The canonical SMILES for 4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-methylaniline is COc1c(/C=C/c2ccc(N)cc2C)cc(Br)cc1C(C)(C)C.
What is the InChIKey of 4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-methylaniline?
The InChIKey is LSNKITRKKLNNCE-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H24BrNO/c1-13-10-17(22)9-8-14(13)6-7-15-11-16(21)12-18(19(15)23-5)20(2,3)4/h6-12H,22H2,1-5H3/b7-6+.
What are the key properties of 4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-methylaniline?
4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-methylaniline has a molecular weight of 374.32 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-methylaniline is sourced from PubChem (CID 88996688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).