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

C11H14ClNO — CID 170486814

IUPAC4-(3-chloro-5-methoxyphenyl)but-3-en-1-amine
SMILESCOc1cc(Cl)cc(C=CCCN)c1
InChIInChI=1S/C11H14ClNO/c1-14-11-7-9(4-2-3-5-13)6-10(12)8-11/h2,4,6-8H,3,5,13H2,1H3
InChIKeyXIYQLOQNESFGMD-UHFFFAOYSA-N
MW211.69 g/mol
LogP2.71
Rot. Bonds4

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

4-(3-chloro-5-methoxyphenyl)but-3-en-1-amine (PubChem CID 170486814) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 4-(3-chloro-5-methoxyphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name4-(3-chloro-5-methoxyphenyl)but-3-en-1-amine
PubChem CID170486814
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name4-(3-chloro-5-methoxyphenyl)but-3-en-1-amine
SMILESCOc1cc(Cl)cc(C=CCCN)c1
InChIInChI=1S/C11H14ClNO/c1-14-11-7-9(4-2-3-5-13)6-10(12)8-11/h2,4,6-8H,3,5,13H2,1H3
InChIKeyXIYQLOQNESFGMD-UHFFFAOYSA-N
XLogP2.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-methoxyphenyl)but-3-en-1-amine?
The IUPAC name of 4-(3-chloro-5-methoxyphenyl)but-3-en-1-amine (CID 170486814) is 4-(3-chloro-5-methoxyphenyl)but-3-en-1-amine.
What is the SMILES notation for 4-(3-chloro-5-methoxyphenyl)but-3-en-1-amine?
The canonical SMILES for 4-(3-chloro-5-methoxyphenyl)but-3-en-1-amine is COc1cc(Cl)cc(C=CCCN)c1.
What is the InChIKey of 4-(3-chloro-5-methoxyphenyl)but-3-en-1-amine?
The InChIKey is XIYQLOQNESFGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-14-11-7-9(4-2-3-5-13)6-10(12)8-11/h2,4,6-8H,3,5,13H2,1H3.
What are the key properties of 4-(3-chloro-5-methoxyphenyl)but-3-en-1-amine?
4-(3-chloro-5-methoxyphenyl)but-3-en-1-amine has a molecular weight of 211.69 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-methoxyphenyl)but-3-en-1-amine is sourced from PubChem (CID 170486814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).