N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)-N-methylprop-2-en-1-amine

C21H25F2N — CID 18333869

IUPACN-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)-N-methylprop-2-en-1-amine
SMILESC=C(CN(C)Cc1ccc(C(C)(C)C)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H25F2N/c1-15(17-8-11-19(22)20(23)12-17)13-24(5)14-16-6-9-18(10-7-16)21(2,3)4/h6-12H,1,13-14H2,2-5H3
InChIKeyABWUTHMCDXWDGP-UHFFFAOYSA-N
MW329.43 g/mol
LogP5.41
Rot. Bonds5

About N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)-N-methylprop-2-en-1-amine

N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)-N-methylprop-2-en-1-amine (PubChem CID 18333869) has the molecular formula C21H25F2N and a molecular weight of 329.43 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)-N-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)-N-methylprop-2-en-1-amine
PubChem CID18333869
Molecular FormulaC21H25F2N
Molecular Weight329.43 g/mol
Exact Mass329.20
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)-N-methylprop-2-en-1-amine
SMILESC=C(CN(C)Cc1ccc(C(C)(C)C)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C21H25F2N/c1-15(17-8-11-19(22)20(23)12-17)13-24(5)14-16-6-9-18(10-7-16)21(2,3)4/h6-12H,1,13-14H2,2-5H3
InChIKeyABWUTHMCDXWDGP-UHFFFAOYSA-N
XLogP5.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.43
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-2-(4-chlorophenyl)-N-methylprop-2-en-1-amine
CID 139921620
N-[(4-tert-butylphenyl)methyl]-N-methyl-2-naphthalen-2-ylprop-2-en-1-amine
CID 18333903
3-[3-[(4-tert-butylphenyl)methyl-methylamino]prop-1-en-2-yl]benzonitrile
CID 18333905
N-methyl-N-[[4-(2-phenylpropan-2-yl)phenyl]methyl]-2-thiophen-3-ylprop-2-en-1-amine
CID 139821189
N-[(4-tert-butylphenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)prop-2-en-1-amine
CID 18333856
methyl 2-[(4-tert-butylphenyl)methyl-methylamino]acetate
CID 60670466
N-[(3-bromo-5-prop-1-en-2-ylphenyl)methyl]-1-(4-tert-butylphenyl)-N-methylmethanamine
CID 18509445
2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-fluoro-5-methylsulfonylphenyl)acetamide
CID 71845017
N-[(4-tert-butylphenyl)methyl]-N-ethyl-2-phenylprop-2-en-1-amine
CID 18333919
methyl 2-[(3,4-difluorophenyl)methyl-methylamino]acetate
CID 78912327
4-tert-butyl-N-[(4-chlorophenyl)methyl]-N-methylbenzamide
CID 99955818
N-(3,4-difluorophenyl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 2658802

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)-N-methylprop-2-en-1-amine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)-N-methylprop-2-en-1-amine (CID 18333869) is N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)-N-methylprop-2-en-1-amine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)-N-methylprop-2-en-1-amine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)-N-methylprop-2-en-1-amine is C=C(CN(C)Cc1ccc(C(C)(C)C)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)-N-methylprop-2-en-1-amine?
The InChIKey is ABWUTHMCDXWDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N/c1-15(17-8-11-19(22)20(23)12-17)13-24(5)14-16-6-9-18(10-7-16)21(2,3)4/h6-12H,1,13-14H2,2-5H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)-N-methylprop-2-en-1-amine?
N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)-N-methylprop-2-en-1-amine has a molecular weight of 329.43 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)-N-methylprop-2-en-1-amine is sourced from PubChem (CID 18333869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).