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

C16H18ClNO — CID 44593058

IUPAC(2S)-1-(4-chloro-2-methylphenoxy)-3-phenylpropan-2-amine
SMILESCc1cc(Cl)ccc1OC[C@@H](N)Cc1ccccc1
InChIInChI=1S/C16H18ClNO/c1-12-9-14(17)7-8-16(12)19-11-15(18)10-13-5-3-2-4-6-13/h2-9,15H,10-11,18H2,1H3/t15-/m0/s1
InChIKeyMZWIMEKAEZCVEK-HNNXBMFYSA-N
MW275.78 g/mol
LogP3.60
Rot. Bonds5

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

(2S)-1-(4-chloro-2-methylphenoxy)-3-phenylpropan-2-amine (PubChem CID 44593058) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is (2S)-1-(4-chloro-2-methylphenoxy)-3-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-(4-chloro-2-methylphenoxy)-3-phenylpropan-2-amine
PubChem CID44593058
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name(2S)-1-(4-chloro-2-methylphenoxy)-3-phenylpropan-2-amine
SMILESCc1cc(Cl)ccc1OC[C@@H](N)Cc1ccccc1
InChIInChI=1S/C16H18ClNO/c1-12-9-14(17)7-8-16(12)19-11-15(18)10-13-5-3-2-4-6-13/h2-9,15H,10-11,18H2,1H3/t15-/m0/s1
InChIKeyMZWIMEKAEZCVEK-HNNXBMFYSA-N
XLogP3.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chloro-2-methylphenoxy)-3-phenylpropan-2-amine?
The IUPAC name of (2S)-1-(4-chloro-2-methylphenoxy)-3-phenylpropan-2-amine (CID 44593058) is (2S)-1-(4-chloro-2-methylphenoxy)-3-phenylpropan-2-amine.
What is the SMILES notation for (2S)-1-(4-chloro-2-methylphenoxy)-3-phenylpropan-2-amine?
The canonical SMILES for (2S)-1-(4-chloro-2-methylphenoxy)-3-phenylpropan-2-amine is Cc1cc(Cl)ccc1OC[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-1-(4-chloro-2-methylphenoxy)-3-phenylpropan-2-amine?
The InChIKey is MZWIMEKAEZCVEK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-12-9-14(17)7-8-16(12)19-11-15(18)10-13-5-3-2-4-6-13/h2-9,15H,10-11,18H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-1-(4-chloro-2-methylphenoxy)-3-phenylpropan-2-amine?
(2S)-1-(4-chloro-2-methylphenoxy)-3-phenylpropan-2-amine has a molecular weight of 275.78 g/mol, XLogP of 3.60, 5 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-phenylpropan-2-amine is sourced from PubChem (CID 44593058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).