N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine

C21H28ClNO2 — CID 17055417

IUPACN-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
SMILESCCOc1cc(CNC(C)(C)C)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C21H28ClNO2/c1-6-24-19-12-17(13-23-21(3,4)5)11-18(22)20(19)25-14-16-9-7-15(2)8-10-16/h7-12,23H,6,13-14H2,1-5H3
InChIKeyXBYQJPPZHYWFQE-UHFFFAOYSA-N
MW361.91 g/mol
LogP5.51
Rot. Bonds7

About N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine

N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 17055417) has the molecular formula C21H28ClNO2 and a molecular weight of 361.91 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
PubChem CID17055417
Molecular FormulaC21H28ClNO2
Molecular Weight361.91 g/mol
Exact Mass361.18
IUPAC NameN-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
SMILESCCOc1cc(CNC(C)(C)C)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C21H28ClNO2/c1-6-24-19-12-17(13-23-21(3,4)5)11-18(22)20(19)25-14-16-9-7-15(2)8-10-16/h7-12,23H,6,13-14H2,1-5H3
InChIKeyXBYQJPPZHYWFQE-UHFFFAOYSA-N
XLogP5.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.91
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723990
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055460
N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline
CID 126120752
5-chloro-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118360
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17055470
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline
CID 126122735
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
CID 17055466
3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 17207881
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717186
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 17155612
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 17055425
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 17055447

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine (CID 17055417) is N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine is CCOc1cc(CNC(C)(C)C)cc(Cl)c1OCc1ccc(C)cc1.
What is the InChIKey of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is XBYQJPPZHYWFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO2/c1-6-24-19-12-17(13-23-21(3,4)5)11-18(22)20(19)25-14-16-9-7-15(2)8-10-16/h7-12,23H,6,13-14H2,1-5H3.
What are the key properties of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 361.91 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 17055417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).