1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]butan-2-amine

C14H20ClNO — CID 106439644

IUPAC1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(OC/C(C)=C/Cl)c1
InChIInChI=1S/C14H20ClNO/c1-3-13(16)7-12-5-4-6-14(8-12)17-10-11(2)9-15/h4-6,8-9,13H,3,7,10,16H2,1-2H3/b11-9+
InChIKeyFENNVADIKHZEFO-PKNBQFBNSA-N
MW253.77 g/mol
LogP3.49
Rot. Bonds6

About 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]butan-2-amine

1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]butan-2-amine (PubChem CID 106439644) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]butan-2-amine
PubChem CID106439644
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(OC/C(C)=C/Cl)c1
InChIInChI=1S/C14H20ClNO/c1-3-13(16)7-12-5-4-6-14(8-12)17-10-11(2)9-15/h4-6,8-9,13H,3,7,10,16H2,1-2H3/b11-9+
InChIKeyFENNVADIKHZEFO-PKNBQFBNSA-N
XLogP3.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]butan-2-amine 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

1-[3-(3-methylbut-2-enoxy)phenyl]butan-2-amine
CID 54929170
methyl 2-[3-(2-aminobutyl)phenoxy]acetate
CID 54929271
1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-methylmethanamine
CID 106436789
2-[3-(2-aminobutyl)phenoxy]-N-methyl-N-propan-2-ylacetamide
CID 60907872
1-(3-prop-2-ynoxyphenyl)butan-2-amine
CID 60907609
1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine
CID 54929405
1-[3-(pyridin-3-ylmethoxy)phenyl]butan-2-amine
CID 54929362
2-[3-(2-aminobutyl)phenoxy]-1-piperidin-1-ylethanone
CID 60906554
1-[3-(pyrimidin-2-ylmethoxy)phenyl]butan-2-amine
CID 62699406
methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate
CID 79620949
1-[3-[2-(diethylamino)ethoxy]phenyl]butan-2-amine
CID 54929499
1-(3-hept-6-enoxyphenyl)butan-2-amine
CID 107009907

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]butan-2-amine?
The IUPAC name of 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]butan-2-amine (CID 106439644) is 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]butan-2-amine?
The canonical SMILES for 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]butan-2-amine is CCC(N)Cc1cccc(OC/C(C)=C/Cl)c1.
What is the InChIKey of 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]butan-2-amine?
The InChIKey is FENNVADIKHZEFO-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-3-13(16)7-12-5-4-6-14(8-12)17-10-11(2)9-15/h4-6,8-9,13H,3,7,10,16H2,1-2H3/b11-9+.
What are the key properties of 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]butan-2-amine?
1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]butan-2-amine has a molecular weight of 253.77 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]butan-2-amine is sourced from PubChem (CID 106439644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).