4-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-propylbutan-2-amine

C17H26ClNO — CID 106436815

IUPAC4-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-propylbutan-2-amine
SMILESCCCNC(C)CCc1ccc(OC/C(C)=C/Cl)cc1
InChIInChI=1S/C17H26ClNO/c1-4-11-19-15(3)5-6-16-7-9-17(10-8-16)20-13-14(2)12-18/h7-10,12,15,19H,4-6,11,13H2,1-3H3/b14-12+
InChIKeyLMDGVHBUWUERBD-WYMLVPIESA-N
MW295.85 g/mol
LogP4.53
Rot. Bonds9

About 4-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-propylbutan-2-amine

4-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-propylbutan-2-amine (PubChem CID 106436815) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is 4-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-propylbutan-2-amine.

Molecular Properties

Compound Name4-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-propylbutan-2-amine
PubChem CID106436815
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name4-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-propylbutan-2-amine
SMILESCCCNC(C)CCc1ccc(OC/C(C)=C/Cl)cc1
InChIInChI=1S/C17H26ClNO/c1-4-11-19-15(3)5-6-16-7-9-17(10-8-16)20-13-14(2)12-18/h7-10,12,15,19H,4-6,11,13H2,1-3H3/b14-12+
InChIKeyLMDGVHBUWUERBD-WYMLVPIESA-N
XLogP4.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-propylbutan-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

2-methyl-1-[4-[3-(propylamino)butyl]phenoxy]propan-2-ol
CID 60881953
4-[4-(2-fluoroethoxy)phenyl]-N-propylbutan-2-amine
CID 80699637
2-[4-[3-(ethylamino)butyl]phenoxy]-N-propylacetamide
CID 43279784
4-[4-[2-(dimethylamino)ethoxy]phenyl]-N-propylbutan-2-amine
CID 43279821
4-(4-but-3-en-2-yloxyphenyl)-N-propylbutan-2-amine
CID 62389850
N-[[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]-2-methoxyethanamine
CID 106436928
1-butan-2-yl-4-[(E)-3-chloro-2-methylprop-2-enoxy]benzene
CID 106440303
4-(4-ethoxyphenyl)-N-ethylbutan-2-amine
CID 43279773
(1S)-1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]propan-1-ol
CID 106438842
ethyl 2-[4-[2-(propylamino)propyl]phenoxy]acetate
CID 115495172
2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid
CID 17211434
N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]methyl]propan-1-amine
CID 106436895

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-propylbutan-2-amine?
The IUPAC name of 4-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-propylbutan-2-amine (CID 106436815) is 4-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-propylbutan-2-amine.
What is the SMILES notation for 4-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-propylbutan-2-amine?
The canonical SMILES for 4-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-propylbutan-2-amine is CCCNC(C)CCc1ccc(OC/C(C)=C/Cl)cc1.
What is the InChIKey of 4-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-propylbutan-2-amine?
The InChIKey is LMDGVHBUWUERBD-WYMLVPIESA-N. The full InChI is InChI=1S/C17H26ClNO/c1-4-11-19-15(3)5-6-16-7-9-17(10-8-16)20-13-14(2)12-18/h7-10,12,15,19H,4-6,11,13H2,1-3H3/b14-12+.
What are the key properties of 4-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-propylbutan-2-amine?
4-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-propylbutan-2-amine has a molecular weight of 295.85 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-propylbutan-2-amine is sourced from PubChem (CID 106436815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).