N-[[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]methyl]ethanamine

C18H22ClNO — CID 63498001

IUPACN-[[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COc2c(C)cc(Cl)cc2C)cc1
InChIInChI=1S/C18H22ClNO/c1-4-20-11-15-5-7-16(8-6-15)12-21-18-13(2)9-17(19)10-14(18)3/h5-10,20H,4,11-12H2,1-3H3
InChIKeyXFKBMCOAGHUBBC-UHFFFAOYSA-N
MW303.83 g/mol
LogP4.65
Rot. Bonds6

About N-[[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]methyl]ethanamine

N-[[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]methyl]ethanamine (PubChem CID 63498001) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]methyl]ethanamine
PubChem CID63498001
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COc2c(C)cc(Cl)cc2C)cc1
InChIInChI=1S/C18H22ClNO/c1-4-20-11-15-5-7-16(8-6-15)12-21-18-13(2)9-17(19)10-14(18)3/h5-10,20H,4,11-12H2,1-3H3
InChIKeyXFKBMCOAGHUBBC-UHFFFAOYSA-N
XLogP4.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-yl]methyl]ethanamine
CID 62451469
N-[[5-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-2-yl]methyl]ethanamine
CID 62451647
N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742064
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290745
2-[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]ethanamine
CID 105350387
4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide
CID 30052725
1-[4-[(4-chlorophenyl)methoxy]-3,5-dimethylphenyl]-N-methylmethanamine
CID 60878557
N-[[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylphenyl]methyl]ethanamine
CID 63500605
N-[[4-[(2-chlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 62454422
N-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742220
N-[[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]methyl]ethanamine
CID 107686830
N-[[4-[(2,3-dimethylphenoxy)methyl]phenyl]methyl]ethanamine
CID 62452788

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]methyl]ethanamine (CID 63498001) is N-[[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]methyl]ethanamine is CCNCc1ccc(COc2c(C)cc(Cl)cc2C)cc1.
What is the InChIKey of N-[[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]methyl]ethanamine?
The InChIKey is XFKBMCOAGHUBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-4-20-11-15-5-7-16(8-6-15)12-21-18-13(2)9-17(19)10-14(18)3/h5-10,20H,4,11-12H2,1-3H3.
What are the key properties of N-[[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]methyl]ethanamine?
N-[[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]methyl]ethanamine has a molecular weight of 303.83 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chloro-2,6-dimethylphenoxy)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 63498001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).