propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium

C13H18Cl3N2O+ — CID 6947071

IUPACpropan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
SMILESCc1ccc(C(=O)N[C@@H]([NH2+]C(C)C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C13H17Cl3N2O/c1-8(2)17-12(13(14,15)16)18-11(19)10-6-4-9(3)5-7-10/h4-8,12,17H,1-3H3,(H,18,19)/p+1/t12-/m1/s1
InChIKeySNVLNLXKVPSASZ-GFCCVEGCSA-O
MW324.66 g/mol
LogP2.39
Rot. Bonds4

About propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium

propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium (PubChem CID 6947071) has the molecular formula C13H18Cl3N2O+ and a molecular weight of 324.66 g/mol. Its IUPAC name is propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium.

Molecular Properties

Compound Namepropan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
PubChem CID6947071
Molecular FormulaC13H18Cl3N2O+
Molecular Weight324.66 g/mol
Exact Mass323.05
IUPAC Namepropan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
SMILESCc1ccc(C(=O)N[C@@H]([NH2+]C(C)C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C13H17Cl3N2O/c1-8(2)17-12(13(14,15)16)18-11(19)10-6-4-9(3)5-7-10/h4-8,12,17H,1-3H3,(H,18,19)/p+1/t12-/m1/s1
InChIKeySNVLNLXKVPSASZ-GFCCVEGCSA-O
XLogP2.39
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.66
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7452073
3-methoxypropyl-[(1R)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 2131106
4-methyl-N-[(1R)-2,2,2-trichloro-1-(dimethylamino)ethyl]benzamide
CID 904082
N-(3-chlorobutan-2-yl)-4-methylbenzamide
CID 130948827
furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7188482
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
pyridin-3-ylmethyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 6961293
pyridin-3-ylmethyl-[2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 4751356
[(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7031959
N-[(1R)-1-(tert-butylamino)-2,2,2-trichloroethyl]-4-methylbenzamide
CID 92846944
N-[(2R,3R)-3-hydroxybutan-2-yl]-4-methylbenzamide
CID 167046854
N-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]-4-methylbenzamide
CID 1115971

Frequently Asked Questions

What is the IUPAC name of propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The IUPAC name of propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium (CID 6947071) is propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium.
What is the SMILES notation for propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The canonical SMILES for propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium is Cc1ccc(C(=O)N[C@@H]([NH2+]C(C)C)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
The InChIKey is SNVLNLXKVPSASZ-GFCCVEGCSA-O. The full InChI is InChI=1S/C13H17Cl3N2O/c1-8(2)17-12(13(14,15)16)18-11(19)10-6-4-9(3)5-7-10/h4-8,12,17H,1-3H3,(H,18,19)/p+1/t12-/m1/s1.
What are the key properties of propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium?
propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium has a molecular weight of 324.66 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium is sourced from PubChem (CID 6947071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).