N-[(3,4-difluorophenyl)methyl]-3,3-diethoxypropan-1-amine

C14H21F2NO2 — CID 81093083

IUPACN-[(3,4-difluorophenyl)methyl]-3,3-diethoxypropan-1-amine
SMILESCCOC(CCNCc1ccc(F)c(F)c1)OCC
InChIInChI=1S/C14H21F2NO2/c1-3-18-14(19-4-2)7-8-17-10-11-5-6-12(15)13(16)9-11/h5-6,9,14,17H,3-4,7-8,10H2,1-2H3
InChIKeyUPCZMZGHFPFBQX-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.84
Rot. Bonds9

About N-[(3,4-difluorophenyl)methyl]-3,3-diethoxypropan-1-amine

N-[(3,4-difluorophenyl)methyl]-3,3-diethoxypropan-1-amine (PubChem CID 81093083) has the molecular formula C14H21F2NO2 and a molecular weight of 273.32 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-3,3-diethoxypropan-1-amine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-3,3-diethoxypropan-1-amine
PubChem CID81093083
Molecular FormulaC14H21F2NO2
Molecular Weight273.32 g/mol
Exact Mass273.15
IUPAC NameN-[(3,4-difluorophenyl)methyl]-3,3-diethoxypropan-1-amine
SMILESCCOC(CCNCc1ccc(F)c(F)c1)OCC
InChIInChI=1S/C14H21F2NO2/c1-3-18-14(19-4-2)7-8-17-10-11-5-6-12(15)13(16)9-11/h5-6,9,14,17H,3-4,7-8,10H2,1-2H3
InChIKeyUPCZMZGHFPFBQX-UHFFFAOYSA-N
XLogP2.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)methyl]-3,3-diethoxypropan-1-amine
CID 81094168
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
N-[(3,4-difluorophenyl)methyl]-N',N'-bis[2-[(3,4-difluorophenyl)methylamino]ethyl]ethane-1,2-diamine
CID 59750973
N-(3,3-diethoxypropyl)-3,3-diethoxypropan-1-amine
CID 88541962
methyl 3-[(3,4-difluorophenyl)methylamino]propanoate
CID 43088323
1-[(3,4-difluorophenyl)methylamino]-3-ethoxypropan-2-ol
CID 63933180
1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200597
1-[(3-fluoro-4-methoxyphenyl)methylamino]pentan-3-ol
CID 115703077
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 55024563
2-(3,5-difluorophenyl)-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 62316403
N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54906046
N-[2-[(3,4-difluorophenyl)methylamino]ethyl]methanesulfonamide
CID 28731622

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-3,3-diethoxypropan-1-amine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-3,3-diethoxypropan-1-amine (CID 81093083) is N-[(3,4-difluorophenyl)methyl]-3,3-diethoxypropan-1-amine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-3,3-diethoxypropan-1-amine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-3,3-diethoxypropan-1-amine is CCOC(CCNCc1ccc(F)c(F)c1)OCC.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-3,3-diethoxypropan-1-amine?
The InChIKey is UPCZMZGHFPFBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO2/c1-3-18-14(19-4-2)7-8-17-10-11-5-6-12(15)13(16)9-11/h5-6,9,14,17H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-3,3-diethoxypropan-1-amine?
N-[(3,4-difluorophenyl)methyl]-3,3-diethoxypropan-1-amine has a molecular weight of 273.32 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-3,3-diethoxypropan-1-amine is sourced from PubChem (CID 81093083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).