(2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine

C12H18ClNO — CID 39110054

IUPAC(2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine
SMILESCc1cc(Cl)ccc1OC[C@@H](N)C(C)C
InChIInChI=1S/C12H18ClNO/c1-8(2)11(14)7-15-12-5-4-10(13)6-9(12)3/h4-6,8,11H,7,14H2,1-3H3/t11-/m1/s1
InChIKeyQHCMQPIIZNOYRB-LLVKDONJSA-N
MW227.73 g/mol
LogP3.01
Rot. Bonds4

About (2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine

(2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine (PubChem CID 39110054) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is (2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine
PubChem CID39110054
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name(2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine
SMILESCc1cc(Cl)ccc1OC[C@@H](N)C(C)C
InChIInChI=1S/C12H18ClNO/c1-8(2)11(14)7-15-12-5-4-10(13)6-9(12)3/h4-6,8,11H,7,14H2,1-3H3/t11-/m1/s1
InChIKeyQHCMQPIIZNOYRB-LLVKDONJSA-N
XLogP3.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-amino-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 9159069
3-(4-chloro-2-methylphenoxy)-N'-hydroxy-2-methylpropanimidamide
CID 43368325
4-chloro-1-(2,2-diethoxyethoxy)-2-methylbenzene
CID 2777433
3-(4-chloro-2-methylphenoxy)-2-ethoxypropan-1-amine
CID 63069683
1-(2,5-dimethylphenoxy)-3-methylbutan-2-amine
CID 79023730
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968
4-chloro-1-(4-chloro-2-methylphenoxy)butan-2-ol
CID 13120346
(2R)-1-(2-chlorophenoxy)-3-methylbutan-2-amine
CID 39109828
1-(3-chlorophenoxy)-3-methylbutan-2-amine;hydrochloride
CID 86262539
sodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate
CID 157108260
1-(4-chloro-2-fluorophenoxy)propan-2-amine
CID 83396709
2-[(4-chloro-2-methylphenoxy)methyl]-3,3,3-trifluoropropanethioamide
CID 103369023

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine?
The IUPAC name of (2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine (CID 39110054) is (2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine.
What is the SMILES notation for (2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine?
The canonical SMILES for (2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine is Cc1cc(Cl)ccc1OC[C@@H](N)C(C)C.
What is the InChIKey of (2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine?
The InChIKey is QHCMQPIIZNOYRB-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-8(2)11(14)7-15-12-5-4-10(13)6-9(12)3/h4-6,8,11H,7,14H2,1-3H3/t11-/m1/s1.
What are the key properties of (2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine?
(2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine has a molecular weight of 227.73 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-amine is sourced from PubChem (CID 39110054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).