(2S)-3-(4-chloro-2,6-dimethylphenoxy)-2-methylpropan-1-amine

C12H18ClNO — CID 44593043

IUPAC(2S)-3-(4-chloro-2,6-dimethylphenoxy)-2-methylpropan-1-amine
SMILESCc1cc(Cl)cc(C)c1OC[C@@H](C)CN
InChIInChI=1S/C12H18ClNO/c1-8(6-14)7-15-12-9(2)4-11(13)5-10(12)3/h4-5,8H,6-7,14H2,1-3H3/t8-/m0/s1
InChIKeyJRDPQDGWJJDILR-QMMMGPOBSA-N
MW227.73 g/mol
LogP2.93
Rot. Bonds4

About (2S)-3-(4-chloro-2,6-dimethylphenoxy)-2-methylpropan-1-amine

(2S)-3-(4-chloro-2,6-dimethylphenoxy)-2-methylpropan-1-amine (PubChem CID 44593043) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is (2S)-3-(4-chloro-2,6-dimethylphenoxy)-2-methylpropan-1-amine.

Molecular Properties

Compound Name(2S)-3-(4-chloro-2,6-dimethylphenoxy)-2-methylpropan-1-amine
PubChem CID44593043
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name(2S)-3-(4-chloro-2,6-dimethylphenoxy)-2-methylpropan-1-amine
SMILESCc1cc(Cl)cc(C)c1OC[C@@H](C)CN
InChIInChI=1S/C12H18ClNO/c1-8(6-14)7-15-12-9(2)4-11(13)5-10(12)3/h4-5,8H,6-7,14H2,1-3H3/t8-/m0/s1
InChIKeyJRDPQDGWJJDILR-QMMMGPOBSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chloro-2,6-dimethylphenoxy)-2-methylpropan-1-amine?
The IUPAC name of (2S)-3-(4-chloro-2,6-dimethylphenoxy)-2-methylpropan-1-amine (CID 44593043) is (2S)-3-(4-chloro-2,6-dimethylphenoxy)-2-methylpropan-1-amine.
What is the SMILES notation for (2S)-3-(4-chloro-2,6-dimethylphenoxy)-2-methylpropan-1-amine?
The canonical SMILES for (2S)-3-(4-chloro-2,6-dimethylphenoxy)-2-methylpropan-1-amine is Cc1cc(Cl)cc(C)c1OC[C@@H](C)CN.
What is the InChIKey of (2S)-3-(4-chloro-2,6-dimethylphenoxy)-2-methylpropan-1-amine?
The InChIKey is JRDPQDGWJJDILR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-8(6-14)7-15-12-9(2)4-11(13)5-10(12)3/h4-5,8H,6-7,14H2,1-3H3/t8-/m0/s1.
What are the key properties of (2S)-3-(4-chloro-2,6-dimethylphenoxy)-2-methylpropan-1-amine?
(2S)-3-(4-chloro-2,6-dimethylphenoxy)-2-methylpropan-1-amine has a molecular weight of 227.73 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chloro-2,6-dimethylphenoxy)-2-methylpropan-1-amine is sourced from PubChem (CID 44593043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).