2-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]ethanamine

C13H18ClNO — CID 114476300

IUPAC2-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
SMILESC=C(C)CCOc1ccc(CCN)cc1Cl
InChIInChI=1S/C13H18ClNO/c1-10(2)6-8-16-13-4-3-11(5-7-15)9-12(13)14/h3-4,9H,1,5-8,15H2,2H3
InChIKeyKBMFPPJGNMXBHV-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.19
Rot. Bonds6

About 2-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]ethanamine

2-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]ethanamine (PubChem CID 114476300) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
PubChem CID114476300
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name2-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
SMILESC=C(C)CCOc1ccc(CCN)cc1Cl
InChIInChI=1S/C13H18ClNO/c1-10(2)6-8-16-13-4-3-11(5-7-15)9-12(13)14/h3-4,9H,1,5-8,15H2,2H3
InChIKeyKBMFPPJGNMXBHV-UHFFFAOYSA-N
XLogP3.19
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chloro-4-nonoxyphenyl)ethanamine
CID 63421979
[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]methanamine
CID 107686387
3-chloro-4-(3-methylbut-3-enoxy)benzenesulfonamide
CID 114473013
2-[4-[2-(2,4-dichlorophenoxy)ethoxy]-3-methoxyphenyl]ethanamine
CID 22685432
2-[3-chloro-4-(3-chloroprop-2-enoxy)phenyl]ethanamine
CID 76914655
2-[3-chloro-4-(2-propoxyphenoxy)phenyl]ethanamine
CID 81159937
2-[3-fluoro-4-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 107692680
1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471550
2-[4-[2-(2-chloro-4-fluorophenoxy)ethoxy]phenyl]ethanamine
CID 60971172
(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472912
1,2-dichloro-4-(3-methylbut-3-enyl)benzene
CID 24722016
2-[3-chloro-4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanamine
CID 114348483

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]ethanamine?
The IUPAC name of 2-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]ethanamine (CID 114476300) is 2-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]ethanamine?
The canonical SMILES for 2-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]ethanamine is C=C(C)CCOc1ccc(CCN)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]ethanamine?
The InChIKey is KBMFPPJGNMXBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-10(2)6-8-16-13-4-3-11(5-7-15)9-12(13)14/h3-4,9H,1,5-8,15H2,2H3.
What are the key properties of 2-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]ethanamine?
2-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]ethanamine has a molecular weight of 239.75 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]ethanamine is sourced from PubChem (CID 114476300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).