4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine

C13H18ClNO2 — CID 76996980

IUPAC4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine
SMILESCCOc1cc(C=CCCN)cc(Cl)c1OC
InChIInChI=1S/C13H18ClNO2/c1-3-17-12-9-10(6-4-5-7-15)8-11(14)13(12)16-2/h4,6,8-9H,3,5,7,15H2,1-2H3
InChIKeyMPRQAKNXBLVRSR-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.11
Rot. Bonds6

About 4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine

4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine (PubChem CID 76996980) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine
PubChem CID76996980
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine
SMILESCCOc1cc(C=CCCN)cc(Cl)c1OC
InChIInChI=1S/C13H18ClNO2/c1-3-17-12-9-10(6-4-5-7-15)8-11(14)13(12)16-2/h4,6,8-9H,3,5,7,15H2,1-2H3
InChIKeyMPRQAKNXBLVRSR-UHFFFAOYSA-N
XLogP3.11
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-en-1-ol
CID 79334314
4-(4-ethoxy-3-methoxyphenyl)but-3-en-1-amine
CID 76996860
2-[4-(4-aminobut-1-enyl)-2-chloro-6-methoxyphenoxy]acetamide
CID 76997374
(E)-4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-2-ol
CID 113360081
4-(3-chloro-5-methoxyphenyl)but-3-en-1-amine
CID 170486814
(NZ)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]hydroxylamine
CID 5412015
5-[(E)-3-aminoprop-1-enyl]-3-ethoxy-2-methoxyphenol
CID 117319602
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498346
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-ethylprop-2-en-1-amine
CID 79347670
[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]thiourea
CID 19617965
3-chloro-5-ethoxy-4-methoxyphenol
CID 121210329

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine?
The IUPAC name of 4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine (CID 76996980) is 4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine.
What is the SMILES notation for 4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine?
The canonical SMILES for 4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine is CCOc1cc(C=CCCN)cc(Cl)c1OC.
What is the InChIKey of 4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine?
The InChIKey is MPRQAKNXBLVRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-17-12-9-10(6-4-5-7-15)8-11(14)13(12)16-2/h4,6,8-9H,3,5,7,15H2,1-2H3.
What are the key properties of 4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine?
4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine has a molecular weight of 255.74 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-ethoxy-4-methoxyphenyl)but-3-en-1-amine is sourced from PubChem (CID 76996980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).