N-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine

C18H22ClNO — CID 81145340

IUPACN-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Oc2ccc(C(C)C)cc2)c(Cl)c1
InChIInChI=1S/C18H22ClNO/c1-4-20-12-14-5-10-18(17(19)11-14)21-16-8-6-15(7-9-16)13(2)3/h5-11,13,20H,4,12H2,1-3H3
InChIKeyMHQBKQYKSUWGKK-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.37
Rot. Bonds6

About N-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine

N-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine (PubChem CID 81145340) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine
PubChem CID81145340
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Oc2ccc(C(C)C)cc2)c(Cl)c1
InChIInChI=1S/C18H22ClNO/c1-4-20-12-14-5-10-18(17(19)11-14)21-16-8-6-15(7-9-16)13(2)3/h5-11,13,20H,4,12H2,1-3H3
InChIKeyMHQBKQYKSUWGKK-UHFFFAOYSA-N
XLogP5.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]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

N-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine
CID 81151266
N-[[4-methyl-3-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine
CID 105406594
4-[2-chloro-4-(ethylaminomethyl)phenoxy]benzamide
CID 81152006
4-(bromomethyl)-2-chloro-1-(4-propan-2-ylphenoxy)benzene
CID 107086695
N-[[3-chloro-4-(3-chlorophenoxy)phenyl]methyl]ethanamine
CID 81154643
N-[[3-chloro-4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]methyl]ethanamine
CID 81152008
N-[[3-chloro-4-(3-fluorophenoxy)phenyl]methyl]ethanamine
CID 81154570
N-[[4-(2-chloro-5-methylphenoxy)phenyl]methyl]ethanamine
CID 43283829
N-[[3-chloro-4-[3-(methoxymethyl)phenoxy]phenyl]methyl]ethanamine
CID 81151403
N-[(4-propan-2-ylphenyl)methyl]ethanamine;hydrochloride
CID 17331855
4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide
CID 59730026
N-[(3-chloro-4-phenoxyphenyl)methyl]-1-phenylmethanamine
CID 54038698

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine (CID 81145340) is N-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine is CCNCc1ccc(Oc2ccc(C(C)C)cc2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine?
The InChIKey is MHQBKQYKSUWGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-4-20-12-14-5-10-18(17(19)11-14)21-16-8-6-15(7-9-16)13(2)3/h5-11,13,20H,4,12H2,1-3H3.
What are the key properties of N-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine?
N-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine has a molecular weight of 303.83 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 81145340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).