1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride

C11H17Cl2NO — CID 86262539

IUPAC1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride
SMILESCC(C)C(N)COc1cccc(Cl)c1.Cl
InChIInChI=1S/C11H16ClNO.ClH/c1-8(2)11(13)7-14-10-5-3-4-9(12)6-10;/h3-6,8,11H,7,13H2,1-2H3;1H
InChIKeyZYWPJKIWEBHEHH-UHFFFAOYSA-N
MW250.17 g/mol
LogP3.12
Rot. Bonds4

About 1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride

1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride (PubChem CID 86262539) has the molecular formula C11H17Cl2NO and a molecular weight of 250.17 g/mol. Its IUPAC name is 1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride
PubChem CID86262539
Molecular FormulaC11H17Cl2NO
Molecular Weight250.17 g/mol
Exact Mass249.07
IUPAC Name1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride
SMILESCC(C)C(N)COc1cccc(Cl)c1.Cl
InChIInChI=1S/C11H16ClNO.ClH/c1-8(2)11(13)7-14-10-5-3-4-9(12)6-10;/h3-6,8,11H,7,13H2,1-2H3;1H
InChIKeyZYWPJKIWEBHEHH-UHFFFAOYSA-N
XLogP3.12
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenoxy)propan-2-amine;hydrochloride
CID 86262438
1-(3-fluorophenoxy)-3-methylbutan-2-amine;hydrochloride
CID 86262538
1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine
CID 105145912
1-(3-chlorophenoxy)-5-methylhexan-2-amine
CID 105126678
3-(3-chlorophenoxy)propane-1,2-diamine
CID 70391291
1-chloro-3-(2-methylbutoxy)benzene
CID 64764370
1-(3-chlorophenoxy)-N,3-dimethylbutan-2-amine
CID 105077820
1-(3-chlorophenoxy)-N-methylpropan-2-amine
CID 112692970
3-(3-chlorophenoxy)-2-methylpropan-1-ol
CID 82076436
1-(3,4-difluorophenoxy)-3-methylbutan-2-amine;hydrochloride
CID 86262544
3-(3-chlorophenoxy)-1-N,1-N-dimethylpropane-1,2-diamine
CID 116820988
1-(3-chlorophenoxy)but-3-en-2-amine
CID 105161067

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride?
The IUPAC name of 1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride (CID 86262539) is 1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride.
What is the SMILES notation for 1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride?
The canonical SMILES for 1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride is CC(C)C(N)COc1cccc(Cl)c1.Cl.
What is the InChIKey of 1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride?
The InChIKey is ZYWPJKIWEBHEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO.ClH/c1-8(2)11(13)7-14-10-5-3-4-9(12)6-10;/h3-6,8,11H,7,13H2,1-2H3;1H.
What are the key properties of 1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride?
1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride has a molecular weight of 250.17 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride is sourced from PubChem (CID 86262539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).