1-(2-chlorophenyl)-3-methoxy-3-methylbutan-1-amine

C12H18ClNO — CID 103024917

IUPAC1-(2-chlorophenyl)-3-methoxy-3-methylbutan-1-amine
SMILESCOC(C)(C)CC(N)c1ccccc1Cl
InChIInChI=1S/C12H18ClNO/c1-12(2,15-3)8-11(14)9-6-4-5-7-10(9)13/h4-7,11H,8,14H2,1-3H3
InChIKeyXTOPBDWLJXBZHW-UHFFFAOYSA-N
MW227.74 g/mol
LogP3.15
Rot. Bonds4

About 1-(2-chlorophenyl)-3-methoxy-3-methylbutan-1-amine

1-(2-chlorophenyl)-3-methoxy-3-methylbutan-1-amine (PubChem CID 103024917) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-methoxy-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-methoxy-3-methylbutan-1-amine
PubChem CID103024917
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name1-(2-chlorophenyl)-3-methoxy-3-methylbutan-1-amine
SMILESCOC(C)(C)CC(N)c1ccccc1Cl
InChIInChI=1S/C12H18ClNO/c1-12(2,15-3)8-11(14)9-6-4-5-7-10(9)13/h4-7,11H,8,14H2,1-3H3
InChIKeyXTOPBDWLJXBZHW-UHFFFAOYSA-N
XLogP3.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-methoxy-3-methylbutan-1-amine?
The IUPAC name of 1-(2-chlorophenyl)-3-methoxy-3-methylbutan-1-amine (CID 103024917) is 1-(2-chlorophenyl)-3-methoxy-3-methylbutan-1-amine.
What is the SMILES notation for 1-(2-chlorophenyl)-3-methoxy-3-methylbutan-1-amine?
The canonical SMILES for 1-(2-chlorophenyl)-3-methoxy-3-methylbutan-1-amine is COC(C)(C)CC(N)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-methoxy-3-methylbutan-1-amine?
The InChIKey is XTOPBDWLJXBZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-12(2,15-3)8-11(14)9-6-4-5-7-10(9)13/h4-7,11H,8,14H2,1-3H3.
What are the key properties of 1-(2-chlorophenyl)-3-methoxy-3-methylbutan-1-amine?
1-(2-chlorophenyl)-3-methoxy-3-methylbutan-1-amine has a molecular weight of 227.74 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-methoxy-3-methylbutan-1-amine is sourced from PubChem (CID 103024917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).