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

C12H18ClNO — CID 105077820

IUPAC1-(3-chlorophenoxy)-N,3-dimethylbutan-2-amine
SMILESCNC(COc1cccc(Cl)c1)C(C)C
InChIInChI=1S/C12H18ClNO/c1-9(2)12(14-3)8-15-11-6-4-5-10(13)7-11/h4-7,9,12,14H,8H2,1-3H3
InChIKeyIHQTXMVSONOJMN-UHFFFAOYSA-N
MW227.73 g/mol
LogP2.96
Rot. Bonds5

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

1-(3-chlorophenoxy)-N,3-dimethylbutan-2-amine (PubChem CID 105077820) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 1-(3-chlorophenoxy)-N,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenoxy)-N,3-dimethylbutan-2-amine
PubChem CID105077820
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name1-(3-chlorophenoxy)-N,3-dimethylbutan-2-amine
SMILESCNC(COc1cccc(Cl)c1)C(C)C
InChIInChI=1S/C12H18ClNO/c1-9(2)12(14-3)8-15-11-6-4-5-10(13)7-11/h4-7,9,12,14H,8H2,1-3H3
InChIKeyIHQTXMVSONOJMN-UHFFFAOYSA-N
XLogP2.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenoxy)-N-methylpropan-2-amine
CID 112692970
1-(3-chlorophenoxy)-3-methoxy-N-methylpropan-2-amine
CID 105165517
1-(3-chlorophenoxy)propan-2-amine;hydrochloride
CID 86262438
1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride
CID 86262539
1-chloro-3-(2-methylbutoxy)benzene
CID 64764370
1-(3-chlorophenoxy)-N-methyl-3-phenylpropan-2-amine
CID 105084372
3-(3-chlorophenoxy)-2-methylpropan-1-ol
CID 82076436
1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine
CID 105145912
1-(3-chlorophenoxy)-3-ethyl-N-propylpentan-2-amine
CID 105168543
1-(3-chlorophenoxy)-N,5,5-trimethylhexan-2-amine
CID 105139931
1-(3-chlorophenyl)-N,3-dimethylbutan-2-amine
CID 60819864
2-(3-chlorophenoxy)-N,5-dimethylhex-5-en-3-amine
CID 105162977

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenoxy)-N,3-dimethylbutan-2-amine?
The IUPAC name of 1-(3-chlorophenoxy)-N,3-dimethylbutan-2-amine (CID 105077820) is 1-(3-chlorophenoxy)-N,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-(3-chlorophenoxy)-N,3-dimethylbutan-2-amine?
The canonical SMILES for 1-(3-chlorophenoxy)-N,3-dimethylbutan-2-amine is CNC(COc1cccc(Cl)c1)C(C)C.
What is the InChIKey of 1-(3-chlorophenoxy)-N,3-dimethylbutan-2-amine?
The InChIKey is IHQTXMVSONOJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-9(2)12(14-3)8-15-11-6-4-5-10(13)7-11/h4-7,9,12,14H,8H2,1-3H3.
What are the key properties of 1-(3-chlorophenoxy)-N,3-dimethylbutan-2-amine?
1-(3-chlorophenoxy)-N,3-dimethylbutan-2-amine has a molecular weight of 227.73 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenoxy)-N,3-dimethylbutan-2-amine is sourced from PubChem (CID 105077820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).