(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one

C15H21Cl2NO — CID 59670756

IUPAC(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
SMILESCC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H21Cl2NO/c1-9(2)15(19)12(8-18-10(3)4)11-5-6-13(16)14(17)7-11/h5-7,9-10,12,18H,8H2,1-4H3/t12-/m1/s1
InChIKeyNNAQKHCEQLOQIP-GFCCVEGCSA-N
MW302.25 g/mol
LogP4.30
Rot. Bonds6

About (2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one

(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one (PubChem CID 59670756) has the molecular formula C15H21Cl2NO and a molecular weight of 302.25 g/mol. Its IUPAC name is (2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one.

Molecular Properties

Compound Name(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
PubChem CID59670756
Molecular FormulaC15H21Cl2NO
Molecular Weight302.25 g/mol
Exact Mass301.10
IUPAC Name(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
SMILESCC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H21Cl2NO/c1-9(2)15(19)12(8-18-10(3)4)11-5-6-13(16)14(17)7-11/h5-7,9-10,12,18H,8H2,1-4H3/t12-/m1/s1
InChIKeyNNAQKHCEQLOQIP-GFCCVEGCSA-N
XLogP4.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59671063
2-(3,4-dichlorophenyl)-4-methyl-1-(methylamino)pentan-3-one
CID 143606930
(4R)-6-amino-4-(3,4-dichlorophenyl)-2-methylhexan-3-one
CID 155260604
(2S)-2-(4-bromophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one
CID 59671117
3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 66767599
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
CID 77305921
2-(4-chlorophenyl)-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine
CID 58458215
ethyl 3-[1-(3,4-dichlorophenyl)ethylamino]propanoate
CID 60647930
methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
2-[1-(3,4-dichlorophenyl)ethylamino]-N,N-dimethylacetamide
CID 43214674
4-[1-(3,4-dichlorophenyl)ethylamino]butanamide
CID 60865196
1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one
CID 116558293

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one?
The IUPAC name of (2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one (CID 59670756) is (2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one.
What is the SMILES notation for (2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one?
The canonical SMILES for (2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one is CC(C)NC[C@@H](C(=O)C(C)C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one?
The InChIKey is NNAQKHCEQLOQIP-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21Cl2NO/c1-9(2)15(19)12(8-18-10(3)4)11-5-6-13(16)14(17)7-11/h5-7,9-10,12,18H,8H2,1-4H3/t12-/m1/s1.
What are the key properties of (2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one?
(2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one has a molecular weight of 302.25 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dichlorophenyl)-4-methyl-1-(propan-2-ylamino)pentan-3-one is sourced from PubChem (CID 59670756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).