3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide

C13H18F3N3O — CID 163362848

IUPAC3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide
SMILESC[C@@H](CNC(=O)c1cc(N)cc(C(F)(F)F)c1)N(C)C
InChIInChI=1S/C13H18F3N3O/c1-8(19(2)3)7-18-12(20)9-4-10(13(14,15)16)6-11(17)5-9/h4-6,8H,7,17H2,1-3H3,(H,18,20)/t8-/m0/s1
InChIKeyGAOQWXGMCPGIKZ-QMMMGPOBSA-N
MW289.30 g/mol
LogP1.97
Rot. Bonds4

About 3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide

3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide (PubChem CID 163362848) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide
PubChem CID163362848
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide
SMILESC[C@@H](CNC(=O)c1cc(N)cc(C(F)(F)F)c1)N(C)C
InChIInChI=1S/C13H18F3N3O/c1-8(19(2)3)7-18-12(20)9-4-10(13(14,15)16)6-11(17)5-9/h4-6,8H,7,17H2,1-3H3,(H,18,20)/t8-/m0/s1
InChIKeyGAOQWXGMCPGIKZ-QMMMGPOBSA-N
XLogP1.97
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-(diethylamino)propyl]-3,5-bis(trifluoromethyl)benzamide
CID 52585751
3-amino-5-(trifluoromethyl)benzohydrazide
CID 90020746
N-[2-(dimethylamino)propyl]-4-hydrazinyl-3-(trifluoromethyl)benzamide
CID 62247665
3-amino-4,5-dichloro-N-[2-(dimethylamino)propyl]benzamide
CID 61140669
2-amino-N-[2-(dimethylamino)propyl]pyridine-4-carboxamide
CID 62161100
3-chloro-N-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)benzamide
CID 99599053
3-amino-5-(trifluoromethyl)benzoic acid;ethane
CID 144657223
3,5-diamino-N-(2,3-dimethylbutyl)benzamide
CID 64570999
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3,5-bis(trifluoromethyl)benzamide
CID 32631322
3-methyl-N-propyl-5-(trifluoromethyl)benzamide
CID 71119889
5-amino-N-[2-(dimethylamino)propyl]-2,4-difluorobenzamide
CID 61139702
2-amino-N-[2-(dimethylamino)propyl]-5-fluorobenzamide
CID 54916025

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide (CID 163362848) is 3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide is C[C@@H](CNC(=O)c1cc(N)cc(C(F)(F)F)c1)N(C)C.
What is the InChIKey of 3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide?
The InChIKey is GAOQWXGMCPGIKZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-8(19(2)3)7-18-12(20)9-4-10(13(14,15)16)6-11(17)5-9/h4-6,8H,7,17H2,1-3H3,(H,18,20)/t8-/m0/s1.
What are the key properties of 3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide?
3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide has a molecular weight of 289.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2S)-2-(dimethylamino)propyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 163362848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).