N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine

C18H21F2N — CID 63455010

IUPACN-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine
SMILESCc1cccc(CCC(C)NCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C18H21F2N/c1-13-4-3-5-15(10-13)7-6-14(2)21-12-16-8-9-17(19)18(20)11-16/h3-5,8-11,14,21H,6-7,12H2,1-2H3
InChIKeyIPSUFLJOUAATBK-UHFFFAOYSA-N
MW289.37 g/mol
LogP4.38
Rot. Bonds6

About N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine

N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine (PubChem CID 63455010) has the molecular formula C18H21F2N and a molecular weight of 289.37 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine
PubChem CID63455010
Molecular FormulaC18H21F2N
Molecular Weight289.37 g/mol
Exact Mass289.16
IUPAC NameN-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine
SMILESCc1cccc(CCC(C)NCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C18H21F2N/c1-13-4-3-5-15(10-13)7-6-14(2)21-12-16-8-9-17(19)18(20)11-16/h3-5,8-11,14,21H,6-7,12H2,1-2H3
InChIKeyIPSUFLJOUAATBK-UHFFFAOYSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3-methylphenyl)-N-[(4-methylphenyl)methyl]butan-2-amine
CID 63420838
N-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329
4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
N-[(2-ethylphenyl)methyl]-4-(3-methylphenyl)butan-2-amine
CID 64680088
N-(furan-3-ylmethyl)-4-(3-methylphenyl)butan-2-amine
CID 115711448
3-[(3-methylphenyl)methylamino]butan-1-ol
CID 78997783
N-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine
CID 63476474
N-[(3,4-difluorophenyl)methyl]-6-methylheptan-2-amine
CID 43081026
1-(3,4-difluorophenyl)-3-(3-methylphenyl)propan-1-ol
CID 105096422
N-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115688195
4-(3-methylphenyl)-N-(thiophen-2-ylmethyl)butan-2-amine
CID 61169939
2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63419545

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine (CID 63455010) is N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine is Cc1cccc(CCC(C)NCc2ccc(F)c(F)c2)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine?
The InChIKey is IPSUFLJOUAATBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N/c1-13-4-3-5-15(10-13)7-6-14(2)21-12-16-8-9-17(19)18(20)11-16/h3-5,8-11,14,21H,6-7,12H2,1-2H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine?
N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine has a molecular weight of 289.37 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine is sourced from PubChem (CID 63455010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).