3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid

C16H22F3NO5 — CID 23121063

IUPAC3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)COc1ccc(CNCCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21NO3.C2HF3O2/c1-11(2)10-18-13-5-3-12(4-6-13)9-15-8-7-14(16)17;3-2(4,5)1(6)7/h3-6,11,15H,7-10H2,1-2H3,(H,16,17);(H,6,7)
InChIKeyYRMJNWNMWGPZGD-UHFFFAOYSA-N
MW365.35 g/mol
LogP2.92
Rot. Bonds8

About 3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid

3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 23121063) has the molecular formula C16H22F3NO5 and a molecular weight of 365.35 g/mol. Its IUPAC name is 3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID23121063
Molecular FormulaC16H22F3NO5
Molecular Weight365.35 g/mol
Exact Mass365.15
IUPAC Name3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)COc1ccc(CNCCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21NO3.C2HF3O2/c1-11(2)10-18-13-5-3-12(4-6-13)9-15-8-7-14(16)17;3-2(4,5)1(6)7/h3-6,11,15H,7-10H2,1-2H3,(H,16,17);(H,6,7)
InChIKeyYRMJNWNMWGPZGD-UHFFFAOYSA-N
XLogP2.92
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid
CID 122129012
3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid
CID 66853305
3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121224
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
N-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylmethanamine
CID 39369134
4-[4-(2-methylpropoxy)phenyl]butanoic acid
CID 82050407
3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 68682395
N-[(4-fluorophenyl)methyl]-1-[4-(2-methylpropoxy)phenyl]methanamine
CID 39389632
3-[[4-[[(2S)-3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butan-2-yl]amino]phenyl]methylamino]propanoic acid
CID 151298465
1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane
CID 143580549
4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 43473381
N',N'-diethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine
CID 54803547

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 23121063) is 3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid is CC(C)COc1ccc(CNCCC(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YRMJNWNMWGPZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3.C2HF3O2/c1-11(2)10-18-13-5-3-12(4-6-13)9-15-8-7-14(16)17;3-2(4,5)1(6)7/h3-6,11,15H,7-10H2,1-2H3,(H,16,17);(H,6,7).
What are the key properties of 3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 365.35 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23121063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).