3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one

C14H20ClNO2 — CID 116558007

IUPAC3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)CCNC(C)(C)C)ccc1Cl
InChIInChI=1S/C14H20ClNO2/c1-14(2,3)16-8-7-12(17)10-5-6-11(15)13(9-10)18-4/h5-6,9,16H,7-8H2,1-4H3
InChIKeyQTKTYTGWPJQNQA-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.31
Rot. Bonds5

About 3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one

3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one (PubChem CID 116558007) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one
PubChem CID116558007
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)CCNC(C)(C)C)ccc1Cl
InChIInChI=1S/C14H20ClNO2/c1-14(2,3)16-8-7-12(17)10-5-6-11(15)13(9-10)18-4/h5-6,9,16H,7-8H2,1-4H3
InChIKeyQTKTYTGWPJQNQA-UHFFFAOYSA-N
XLogP3.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)ethanone
CID 116588961
3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one
CID 116558013
1-(4-chloro-3-methoxyphenyl)pentan-1-one
CID 79701046
ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate
CID 146005764
3-(tert-butylamino)-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 60850759
1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 68768215
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
1-(4-butoxyphenyl)-3-(4-chloro-3-methoxyphenyl)propane-1,3-dione
CID 156789863
3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one
CID 116603445
1-(4-chloro-3-methoxyphenyl)-3-piperidin-3-ylpropan-1-one
CID 116562355
3-(tert-butylamino)-1-(5-methoxy-3-pyridinyl)propan-1-one
CID 116557911
1-(4-chloro-3-methoxyphenyl)-3-pyridin-3-ylpropan-1-one
CID 105113721

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one?
The IUPAC name of 3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one (CID 116558007) is 3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one is COc1cc(C(=O)CCNC(C)(C)C)ccc1Cl.
What is the InChIKey of 3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one?
The InChIKey is QTKTYTGWPJQNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-14(2,3)16-8-7-12(17)10-5-6-11(15)13(9-10)18-4/h5-6,9,16H,7-8H2,1-4H3.
What are the key properties of 3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one?
3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one has a molecular weight of 269.77 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 116558007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).