2-methyl-N-propylpropan-1-amine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentan-1-one

C21H34F3NO — CID 143379493

IUPAC2-methyl-N-propylpropan-1-amine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentan-1-one
SMILESCCCCC(=O)c1ccc(C(C)C(F)(F)F)cc1.CCCNCC(C)C
InChIInChI=1S/C14H17F3O.C7H17N/c1-3-4-5-13(18)12-8-6-11(7-9-12)10(2)14(15,16)17;1-4-5-8-6-7(2)3/h6-10H,3-5H2,1-2H3;7-8H,4-6H2,1-3H3
InChIKeyZUAPMFSYCUYTHM-UHFFFAOYSA-N
MW373.50 g/mol
LogP6.37
Rot. Bonds9

About 2-methyl-N-propylpropan-1-amine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentan-1-one

2-methyl-N-propylpropan-1-amine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentan-1-one (PubChem CID 143379493) has the molecular formula C21H34F3NO and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-methyl-N-propylpropan-1-amine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentan-1-one.

Molecular Properties

Compound Name2-methyl-N-propylpropan-1-amine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentan-1-one
PubChem CID143379493
Molecular FormulaC21H34F3NO
Molecular Weight373.50 g/mol
Exact Mass373.26
IUPAC Name2-methyl-N-propylpropan-1-amine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentan-1-one
SMILESCCCCC(=O)c1ccc(C(C)C(F)(F)F)cc1.CCCNCC(C)C
InChIInChI=1S/C14H17F3O.C7H17N/c1-3-4-5-13(18)12-8-6-11(7-9-12)10(2)14(15,16)17;1-4-5-8-6-7(2)3/h6-10H,3-5H2,1-2H3;7-8H,4-6H2,1-3H3
InChIKeyZUAPMFSYCUYTHM-UHFFFAOYSA-N
XLogP6.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-N-propylpropan-1-amine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]propan-1-one
CID 143379379
1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one
CID 118530705
1-(4-bromophenyl)pentan-1-one;2-fluoropropane
CID 143849337
1-[4-(1-aminoethyl)phenyl]octan-1-one
CID 67603381
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927
2-(butylamino)-1-(4-propan-2-ylphenyl)ethanone
CID 82101344
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-[4-(4-acetylphenyl)phenyl]pentan-1-one
CID 10989623
1-(4-propan-2-ylsulfanylphenyl)pentan-1-one
CID 82164783
1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 2170743

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-propylpropan-1-amine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentan-1-one?
The IUPAC name of 2-methyl-N-propylpropan-1-amine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentan-1-one (CID 143379493) is 2-methyl-N-propylpropan-1-amine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentan-1-one.
What is the SMILES notation for 2-methyl-N-propylpropan-1-amine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentan-1-one?
The canonical SMILES for 2-methyl-N-propylpropan-1-amine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentan-1-one is CCCCC(=O)c1ccc(C(C)C(F)(F)F)cc1.CCCNCC(C)C.
What is the InChIKey of 2-methyl-N-propylpropan-1-amine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentan-1-one?
The InChIKey is ZUAPMFSYCUYTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O.C7H17N/c1-3-4-5-13(18)12-8-6-11(7-9-12)10(2)14(15,16)17;1-4-5-8-6-7(2)3/h6-10H,3-5H2,1-2H3;7-8H,4-6H2,1-3H3.
What are the key properties of 2-methyl-N-propylpropan-1-amine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentan-1-one?
2-methyl-N-propylpropan-1-amine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentan-1-one has a molecular weight of 373.50 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-propylpropan-1-amine;1-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentan-1-one is sourced from PubChem (CID 143379493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).