[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-propylazanium

C12H18ClN2O+ — CID 2412456

IUPAC[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-propylazanium
SMILESCCC[NH2+][C@H](C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H17ClN2O/c1-3-7-14-9(2)12(16)15-11-6-4-5-10(13)8-11/h4-6,8-9,14H,3,7H2,1-2H3,(H,15,16)/p+1/t9-/m1/s1
InChIKeySOCWAALQOSBVIF-SECBINFHSA-O
MW241.74 g/mol
LogP1.64
Rot. Bonds5

About [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-propylazanium

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-propylazanium (PubChem CID 2412456) has the molecular formula C12H18ClN2O+ and a molecular weight of 241.74 g/mol. Its IUPAC name is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-propylazanium.

Molecular Properties

Compound Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-propylazanium
PubChem CID2412456
Molecular FormulaC12H18ClN2O+
Molecular Weight241.74 g/mol
Exact Mass241.11
IUPAC Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-propylazanium
SMILESCCC[NH2+][C@H](C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H17ClN2O/c1-3-7-14-9(2)12(16)15-11-6-4-5-10(13)8-11/h4-6,8-9,14H,3,7H2,1-2H3,(H,15,16)/p+1/t9-/m1/s1
InChIKeySOCWAALQOSBVIF-SECBINFHSA-O
XLogP1.64
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
(2S)-2-chloro-N-(3-chlorophenyl)propanamide
CID 2404784
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(1S)-1-(4-methoxyphenyl)propyl]azanium
CID 8646046
2-bromo-N-(3-chlorophenyl)pentanamide
CID 19256824
2-(butylamino)-N-(3-chlorophenyl)propanamide
CID 3069643
(2S,3S)-2,3-dichloro-N-(3-chlorophenyl)butanamide
CID 7385868
(2R,3S)-2,3-dichloro-N-(3-chlorophenyl)butanamide
CID 7385866
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673
(2S)-2-amino-N-(3-chlorophenyl)butanamide;hydrochloride
CID 119262061
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-cyclohexylazanium
CID 7928366
(2S)-2-anilino-N-(3-chlorophenyl)propanamide
CID 7928382
(2S)-N-(3-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 56610654

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-propylazanium?
The IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-propylazanium (CID 2412456) is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-propylazanium.
What is the SMILES notation for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-propylazanium?
The canonical SMILES for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-propylazanium is CCC[NH2+][C@H](C)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-propylazanium?
The InChIKey is SOCWAALQOSBVIF-SECBINFHSA-O. The full InChI is InChI=1S/C12H17ClN2O/c1-3-7-14-9(2)12(16)15-11-6-4-5-10(13)8-11/h4-6,8-9,14H,3,7H2,1-2H3,(H,15,16)/p+1/t9-/m1/s1.
What are the key properties of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-propylazanium?
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-propylazanium has a molecular weight of 241.74 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-propylazanium is sourced from PubChem (CID 2412456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).