N-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine

C17H28FNO — CID 106456673

IUPACN-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine
SMILESCCNCC(CCOCC(C)C)Cc1cccc(F)c1
InChIInChI=1S/C17H28FNO/c1-4-19-12-16(8-9-20-13-14(2)3)10-15-6-5-7-17(18)11-15/h5-7,11,14,16,19H,4,8-10,12-13H2,1-3H3
InChIKeyBDBJHDKXFBQOSQ-UHFFFAOYSA-N
MW281.41 g/mol
LogP3.66
Rot. Bonds10

About N-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine

N-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine (PubChem CID 106456673) has the molecular formula C17H28FNO and a molecular weight of 281.41 g/mol. Its IUPAC name is N-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine
PubChem CID106456673
Molecular FormulaC17H28FNO
Molecular Weight281.41 g/mol
Exact Mass281.22
IUPAC NameN-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine
SMILESCCNCC(CCOCC(C)C)Cc1cccc(F)c1
InChIInChI=1S/C17H28FNO/c1-4-19-12-16(8-9-20-13-14(2)3)10-15-6-5-7-17(18)11-15/h5-7,11,14,16,19H,4,8-10,12-13H2,1-3H3
InChIKeyBDBJHDKXFBQOSQ-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(ethoxymethyl)-N-ethyl-3-(3-fluorophenyl)propan-1-amine
CID 103984333
2-[(3-fluorophenyl)methyl]-N-(2-methylpropyl)-4-phenylmethoxybutan-1-amine
CID 112752307
N-ethyl-2-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine
CID 106456726
2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine
CID 106456686
2-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine
CID 55134646
4-ethoxy-N-ethyl-2-[(3-methoxyphenyl)methyl]butan-1-amine
CID 55210216
N-ethyl-2-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62516451
N-ethyl-2-[(2-methoxyphenyl)methyl]-4-(2-methylpropoxy)butan-1-amine
CID 106456762
2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine
CID 106456688
2-[(2-chlorophenyl)methyl]-N-ethyl-3-(3-fluorophenyl)propan-1-amine
CID 63521196
2-[(3-bromophenyl)methyl]-N-ethyl-4-propan-2-yloxybutan-1-amine
CID 62514915
2-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-4-propoxybutan-1-amine
CID 106456671

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine?
The IUPAC name of N-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine (CID 106456673) is N-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine.
What is the SMILES notation for N-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine?
The canonical SMILES for N-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine is CCNCC(CCOCC(C)C)Cc1cccc(F)c1.
What is the InChIKey of N-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine?
The InChIKey is BDBJHDKXFBQOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNO/c1-4-19-12-16(8-9-20-13-14(2)3)10-15-6-5-7-17(18)11-15/h5-7,11,14,16,19H,4,8-10,12-13H2,1-3H3.
What are the key properties of N-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine?
N-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine has a molecular weight of 281.41 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(3-fluorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine is sourced from PubChem (CID 106456673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).