N-[1-[2-(aminomethyl)-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide

C22H32F2N4O2 — CID 171925162

IUPACN-[1-[2-(aminomethyl)-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide
SMILESCC(NC(C)(C)C)c1ccc(OCC(F)F)cc1CN.Cc1cc(C(N)=O)ccn1
InChIInChI=1S/C15H24F2N2O.C7H8N2O/c1-10(19-15(2,3)4)13-6-5-12(7-11(13)8-18)20-9-14(16)17;1-5-4-6(7(8)10)2-3-9-5/h5-7,10,14,19H,8-9,18H2,1-4H3;2-4H,1H3,(H2,8,10)
InChIKeyKQJAZTQAEBCQIV-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.73
Rot. Bonds7

About N-[1-[2-(aminomethyl)-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide

N-[1-[2-(aminomethyl)-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide (PubChem CID 171925162) has the molecular formula C22H32F2N4O2 and a molecular weight of 422.52 g/mol. Its IUPAC name is N-[1-[2-(aminomethyl)-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(aminomethyl)-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide
PubChem CID171925162
Molecular FormulaC22H32F2N4O2
Molecular Weight422.52 g/mol
Exact Mass422.25
IUPAC NameN-[1-[2-(aminomethyl)-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide
SMILESCC(NC(C)(C)C)c1ccc(OCC(F)F)cc1CN.Cc1cc(C(N)=O)ccn1
InChIInChI=1S/C15H24F2N2O.C7H8N2O/c1-10(19-15(2,3)4)13-6-5-12(7-11(13)8-18)20-9-14(16)17;1-5-4-6(7(8)10)2-3-9-5/h5-7,10,14,19H,8-9,18H2,1-4H3;2-4H,1H3,(H2,8,10)
InChIKeyKQJAZTQAEBCQIV-UHFFFAOYSA-N
XLogP3.73
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide
CID 162622394
methyl 2-[(2-methylpyridine-4-carbonyl)amino]propanoate
CID 106753807
N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide
CID 171930589
methyl 3-(3-carbamoylphenoxy)-2-methylpropanoate
CID 43537890
2-acetamido-N-[1-[5-(2,2-difluoroethoxy)-2-methylphenyl]ethyl]-6-methylpyridine-4-carboxamide
CID 87426722
N-[(2R)-1-aminopropan-2-yl]-2-methylpyridine-4-carboxamide
CID 106753746
N-(4-aminobutan-2-yl)-2-methylpyridine-4-carboxamide
CID 106752319
4-(2,2-difluoroethoxy)-N-(2-hydroxy-2,3-dimethylbutyl)pyridine-2-carboxamide
CID 110000032
2-[(1-amino-2,3-dimethylbutan-2-yl)amino]pyridine-4-carboxamide
CID 115310819
4-[(tert-butylamino)methyl]-3-fluorobenzamide
CID 28586612
4-(2,2-difluoroethoxy)-N-(3-hydroxy-2,2,4-trimethylpentyl)pyridine-2-carboxamide
CID 110000428
N-[[4-(2,2-difluoroethoxy)-2-methylphenyl]methyl]-2-methyl-2-(2-methylpropanoylamino)propanamide
CID 175017757

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(aminomethyl)-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide?
The IUPAC name of N-[1-[2-(aminomethyl)-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide (CID 171925162) is N-[1-[2-(aminomethyl)-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[1-[2-(aminomethyl)-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide?
The canonical SMILES for N-[1-[2-(aminomethyl)-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide is CC(NC(C)(C)C)c1ccc(OCC(F)F)cc1CN.Cc1cc(C(N)=O)ccn1.
What is the InChIKey of N-[1-[2-(aminomethyl)-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide?
The InChIKey is KQJAZTQAEBCQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N2O.C7H8N2O/c1-10(19-15(2,3)4)13-6-5-12(7-11(13)8-18)20-9-14(16)17;1-5-4-6(7(8)10)2-3-9-5/h5-7,10,14,19H,8-9,18H2,1-4H3;2-4H,1H3,(H2,8,10).
What are the key properties of N-[1-[2-(aminomethyl)-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide?
N-[1-[2-(aminomethyl)-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide has a molecular weight of 422.52 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(aminomethyl)-4-(2,2-difluoroethoxy)phenyl]ethyl]-2-methylpropan-2-amine;2-methylpyridine-4-carboxamide is sourced from PubChem (CID 171925162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).