(E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine

C13H18BrNO — CID 117457050

IUPAC(E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine
SMILESCOc1cc(/C=C/CN)cc(Br)c1C(C)C
InChIInChI=1S/C13H18BrNO/c1-9(2)13-11(14)7-10(5-4-6-15)8-12(13)16-3/h4-5,7-9H,6,15H2,1-3H3/b5-4+
InChIKeyOPQAWNQPCYMKOJ-SNAWJCMRSA-N
MW284.20 g/mol
LogP3.55
Rot. Bonds4

About (E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine

(E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine (PubChem CID 117457050) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is (E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine
PubChem CID117457050
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name(E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine
SMILESCOc1cc(/C=C/CN)cc(Br)c1C(C)C
InChIInChI=1S/C13H18BrNO/c1-9(2)13-11(14)7-10(5-4-6-15)8-12(13)16-3/h4-5,7-9H,6,15H2,1-3H3/b5-4+
InChIKeyOPQAWNQPCYMKOJ-SNAWJCMRSA-N
XLogP3.55
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
CID 117359380
4-[(E)-3-aminoprop-1-enyl]-2-methoxy-6-methylphenol
CID 117283631
(E)-3-(4-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine
CID 117285338
4-(3-aminoprop-1-enyl)-2-chloro-6-methoxyphenol
CID 169464704
1,3-dimethoxy-5-[(E)-3-phenoxyprop-1-enyl]-2-propan-2-ylbenzene
CID 174594845
(E)-3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
CID 117323427
(E)-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)prop-2-en-1-amine
CID 117352025
(E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117393264
4-[(E)-3-aminoprop-1-enyl]-2-methoxy-6-(trifluoromethyl)phenol
CID 117369569
(E)-3-(3-bromo-4-fluoro-5-methylphenyl)prop-2-en-1-amine
CID 117361697
(E)-3-(3-bromo-4-butan-2-ylphenyl)prop-2-en-1-amine
CID 117423820
(E)-3-(7-methoxy-3-methyl-1H-indol-5-yl)prop-2-en-1-amine
CID 117308381

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine (CID 117457050) is (E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine is COc1cc(/C=C/CN)cc(Br)c1C(C)C.
What is the InChIKey of (E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine?
The InChIKey is OPQAWNQPCYMKOJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-9(2)13-11(14)7-10(5-4-6-15)8-12(13)16-3/h4-5,7-9H,6,15H2,1-3H3/b5-4+.
What are the key properties of (E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine?
(E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine has a molecular weight of 284.20 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117457050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).