1-[2-(tert-butylamino)-3-chlorophenyl]propan-2-one

C13H18ClNO — CID 174836838

IUPAC1-[2-(tert-butylamino)-3-chlorophenyl]propan-2-one
SMILESCC(=O)Cc1cccc(Cl)c1NC(C)(C)C
InChIInChI=1S/C13H18ClNO/c1-9(16)8-10-6-5-7-11(14)12(10)15-13(2,3)4/h5-7,15H,8H2,1-4H3
InChIKeyKSQRWMMRUCVROY-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.68
Rot. Bonds3

About 1-[2-(tert-butylamino)-3-chlorophenyl]propan-2-one

1-[2-(tert-butylamino)-3-chlorophenyl]propan-2-one (PubChem CID 174836838) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-[2-(tert-butylamino)-3-chlorophenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-(tert-butylamino)-3-chlorophenyl]propan-2-one
PubChem CID174836838
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name1-[2-(tert-butylamino)-3-chlorophenyl]propan-2-one
SMILESCC(=O)Cc1cccc(Cl)c1NC(C)(C)C
InChIInChI=1S/C13H18ClNO/c1-9(16)8-10-6-5-7-11(14)12(10)15-13(2,3)4/h5-7,15H,8H2,1-4H3
InChIKeyKSQRWMMRUCVROY-UHFFFAOYSA-N
XLogP3.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2,6-dichloroanilino)thiophen-3-yl]propan-2-one
CID 20759454
N-[2-(tert-butylamino)-3-chlorophenyl]-2-chloroacetamide
CID 18630356
1-(2-bromo-3-chlorophenyl)propan-2-one
CID 83724712
N-(2-chloro-6-ethylphenyl)acetamide
CID 130011952
1-(2-chloro-3-methylphenyl)propan-2-one
CID 67126230
1-(2,3-dichlorophenyl)-3,3-difluorobutan-2-one
CID 130757125
2-[2-[(2,6-dichloroanilino)methyl]phenyl]acetic acid
CID 115462106
2-[(2,3-dichlorophenyl)methylamino]-2-methylpropanamide
CID 61219594
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725
1-[3-ethyl-2-(trifluoromethyl)phenyl]propan-2-one
CID 118835917
1-[2-(2-methoxypropan-2-yl)phenyl]propan-2-one
CID 117114917
N-[(2,3-dichlorophenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17293607

Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylamino)-3-chlorophenyl]propan-2-one?
The IUPAC name of 1-[2-(tert-butylamino)-3-chlorophenyl]propan-2-one (CID 174836838) is 1-[2-(tert-butylamino)-3-chlorophenyl]propan-2-one.
What is the SMILES notation for 1-[2-(tert-butylamino)-3-chlorophenyl]propan-2-one?
The canonical SMILES for 1-[2-(tert-butylamino)-3-chlorophenyl]propan-2-one is CC(=O)Cc1cccc(Cl)c1NC(C)(C)C.
What is the InChIKey of 1-[2-(tert-butylamino)-3-chlorophenyl]propan-2-one?
The InChIKey is KSQRWMMRUCVROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9(16)8-10-6-5-7-11(14)12(10)15-13(2,3)4/h5-7,15H,8H2,1-4H3.
What are the key properties of 1-[2-(tert-butylamino)-3-chlorophenyl]propan-2-one?
1-[2-(tert-butylamino)-3-chlorophenyl]propan-2-one has a molecular weight of 239.75 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butylamino)-3-chlorophenyl]propan-2-one is sourced from PubChem (CID 174836838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).