1-[2-(3-tert-butylphenoxy)-5-chlorophenyl]-N-methylmethanamine

C18H22ClNO — CID 114856226

IUPAC1-[2-(3-tert-butylphenoxy)-5-chlorophenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H22ClNO/c1-18(2,3)14-6-5-7-16(11-14)21-17-9-8-15(19)10-13(17)12-20-4/h5-11,20H,12H2,1-4H3
InChIKeyHCBBGXXRURKMSE-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.15
Rot. Bonds4

About 1-[2-(3-tert-butylphenoxy)-5-chlorophenyl]-N-methylmethanamine

1-[2-(3-tert-butylphenoxy)-5-chlorophenyl]-N-methylmethanamine (PubChem CID 114856226) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 1-[2-(3-tert-butylphenoxy)-5-chlorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(3-tert-butylphenoxy)-5-chlorophenyl]-N-methylmethanamine
PubChem CID114856226
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name1-[2-(3-tert-butylphenoxy)-5-chlorophenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H22ClNO/c1-18(2,3)14-6-5-7-16(11-14)21-17-9-8-15(19)10-13(17)12-20-4/h5-11,20H,12H2,1-4H3
InChIKeyHCBBGXXRURKMSE-UHFFFAOYSA-N
XLogP5.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-chloro-2-(3-methylphenoxy)phenyl]-N-methylmethanamine
CID 114855634
1-[5-chloro-2-[3-(methoxymethyl)phenoxy]phenyl]-N-methylmethanamine
CID 114857389
1-[5-chloro-2-(4-chlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 126796195
1-[5-chloro-2-(3-methylsulfonylphenoxy)phenyl]-N-methylmethanamine
CID 114856490
1-[2-(3-chlorophenoxy)-5-fluorophenyl]-N-methylmethanamine
CID 43314250
1-[4-(3-tert-butylphenoxy)-3-fluorophenyl]-N-methylmethanamine
CID 43283755
1-[5-chloro-2-(4-methoxyphenoxy)phenyl]-N-methylmethanamine
CID 114855838
2-(3-tert-butylphenoxy)-5-chloroaniline
CID 26189308
1-[5-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]-N-methylmethanamine
CID 114857626
1-[5-chloro-2-(4-ethylphenoxy)phenyl]-N-methylmethanamine
CID 114855442
1-[4-chloro-2-(3-methylphenoxy)phenyl]-N-methylmethanamine
CID 114855627
1-[3-(3-tert-butylphenoxy)phenyl]-N-methylmethanamine
CID 63942522

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butylphenoxy)-5-chlorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(3-tert-butylphenoxy)-5-chlorophenyl]-N-methylmethanamine (CID 114856226) is 1-[2-(3-tert-butylphenoxy)-5-chlorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(3-tert-butylphenoxy)-5-chlorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(3-tert-butylphenoxy)-5-chlorophenyl]-N-methylmethanamine is CNCc1cc(Cl)ccc1Oc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-[2-(3-tert-butylphenoxy)-5-chlorophenyl]-N-methylmethanamine?
The InChIKey is HCBBGXXRURKMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-18(2,3)14-6-5-7-16(11-14)21-17-9-8-15(19)10-13(17)12-20-4/h5-11,20H,12H2,1-4H3.
What are the key properties of 1-[2-(3-tert-butylphenoxy)-5-chlorophenyl]-N-methylmethanamine?
1-[2-(3-tert-butylphenoxy)-5-chlorophenyl]-N-methylmethanamine has a molecular weight of 303.83 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-tert-butylphenoxy)-5-chlorophenyl]-N-methylmethanamine is sourced from PubChem (CID 114856226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).