N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine

C18H22FNO — CID 2846620

IUPACN-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine
SMILESCOc1ccc(CCC(C)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H22FNO/c1-14(20-13-16-5-9-17(19)10-6-16)3-4-15-7-11-18(21-2)12-8-15/h5-12,14,20H,3-4,13H2,1-2H3
InChIKeyDGTJZWBZJOTGRG-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.95
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine

N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine (PubChem CID 2846620) has the molecular formula C18H22FNO and a molecular weight of 287.38 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine
PubChem CID2846620
Molecular FormulaC18H22FNO
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine
SMILESCOc1ccc(CCC(C)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H22FNO/c1-14(20-13-16-5-9-17(19)10-6-16)3-4-15-7-11-18(21-2)12-8-15/h5-12,14,20H,3-4,13H2,1-2H3
InChIKeyDGTJZWBZJOTGRG-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine (CID 2846620) is N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine is COc1ccc(CCC(C)NCc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine?
The InChIKey is DGTJZWBZJOTGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO/c1-14(20-13-16-5-9-17(19)10-6-16)3-4-15-7-11-18(21-2)12-8-15/h5-12,14,20H,3-4,13H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine?
N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine has a molecular weight of 287.38 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine is sourced from PubChem (CID 2846620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).