1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine

C12H18ClNO — CID 105145912

IUPAC1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine
SMILESCC(C)(C)C(N)COc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO/c1-12(2,3)11(14)8-15-10-6-4-5-9(13)7-10/h4-7,11H,8,14H2,1-3H3
InChIKeyVSFCYPSAMWZIRH-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.09
Rot. Bonds3

About 1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine

1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine (PubChem CID 105145912) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine
PubChem CID105145912
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine
SMILESCC(C)(C)C(N)COc1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO/c1-12(2,3)11(14)8-15-10-6-4-5-9(13)7-10/h4-7,11H,8,14H2,1-3H3
InChIKeyVSFCYPSAMWZIRH-UHFFFAOYSA-N
XLogP3.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-tert-butylphenoxy)-3,3-dimethylbutan-2-amine
CID 43351797
3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine
CID 16795067
1-(3-chlorophenoxy)propan-2-amine;hydrochloride
CID 86262438
1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride
CID 86262539
1-(3-ethylphenoxy)-3,3-dimethylbutan-2-amine
CID 43211628
1-(3-chlorophenoxy)but-3-en-2-amine
CID 105161067
3-(3-chlorophenoxy)propane-1,2-diamine
CID 70391291
3-(3-chlorophenoxy)-1-N,1-N-dimethylpropane-1,2-diamine
CID 116820988
1-(3-chlorophenoxy)-5-methylhexan-2-amine
CID 105126678
methyl 2-amino-3-(3-chlorophenoxy)propanoate
CID 86263202
[1-(3-chlorophenoxy)-6,6-dimethylheptan-2-yl]hydrazine
CID 114211647
1-(3-chlorophenoxy)-N,5,5-trimethylhexan-2-amine
CID 105139931

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine?
The IUPAC name of 1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine (CID 105145912) is 1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine?
The canonical SMILES for 1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine is CC(C)(C)C(N)COc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine?
The InChIKey is VSFCYPSAMWZIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-12(2,3)11(14)8-15-10-6-4-5-9(13)7-10/h4-7,11H,8,14H2,1-3H3.
What are the key properties of 1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine?
1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine has a molecular weight of 227.73 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 105145912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).