N-(3,3-dimethylbutan-2-yl)-2,6-difluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline

C17H28F2N2 — CID 63551951

IUPACN-(3,3-dimethylbutan-2-yl)-2,6-difluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)NCc1cc(F)c(N(C)C(C)C(C)(C)C)c(F)c1
InChIInChI=1S/C17H28F2N2/c1-11(2)20-10-13-8-14(18)16(15(19)9-13)21(7)12(3)17(4,5)6/h8-9,11-12,20H,10H2,1-7H3
InChIKeyRTONWTIDDNMYAV-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.33
Rot. Bonds5

About N-(3,3-dimethylbutan-2-yl)-2,6-difluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline

N-(3,3-dimethylbutan-2-yl)-2,6-difluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline (PubChem CID 63551951) has the molecular formula C17H28F2N2 and a molecular weight of 298.42 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-2,6-difluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-2,6-difluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline
PubChem CID63551951
Molecular FormulaC17H28F2N2
Molecular Weight298.42 g/mol
Exact Mass298.22
IUPAC NameN-(3,3-dimethylbutan-2-yl)-2,6-difluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline
SMILESCC(C)NCc1cc(F)c(N(C)C(C)C(C)(C)C)c(F)c1
InChIInChI=1S/C17H28F2N2/c1-11(2)20-10-13-8-14(18)16(15(19)9-13)21(7)12(3)17(4,5)6/h8-9,11-12,20H,10H2,1-7H3
InChIKeyRTONWTIDDNMYAV-UHFFFAOYSA-N
XLogP4.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyclopropylethyl)-2,6-difluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 63052624
4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 63551898
N-(3,3-dimethylbutan-2-yl)-N-methyl-5-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 62284058
N-cyclopropyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline
CID 63051956
N-cyclopentyl-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline
CID 63551153
2,3-difluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 105118979
2-[2,6-difluoro-4-[(propan-2-ylamino)methyl]-N-propylanilino]ethanol
CID 63075915
N-[(4-tert-butyl-3-fluorophenyl)methyl]propan-2-amine
CID 158055117
N-(cyclobutylmethyl)-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline
CID 107399963
4-[(tert-butylamino)methyl]-2,6-difluoro-N,N-dimethylaniline
CID 63060715
N-[(4-ethylsulfanyl-3,5-difluorophenyl)methyl]propan-2-amine
CID 63807110
2-fluoro-N,N-dimethyl-5-[(propan-2-ylamino)methyl]aniline
CID 84753813

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-2,6-difluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-2,6-difluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline (CID 63551951) is N-(3,3-dimethylbutan-2-yl)-2,6-difluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-2,6-difluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-2,6-difluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline is CC(C)NCc1cc(F)c(N(C)C(C)C(C)(C)C)c(F)c1.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-2,6-difluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline?
The InChIKey is RTONWTIDDNMYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2N2/c1-11(2)20-10-13-8-14(18)16(15(19)9-13)21(7)12(3)17(4,5)6/h8-9,11-12,20H,10H2,1-7H3.
What are the key properties of N-(3,3-dimethylbutan-2-yl)-2,6-difluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline?
N-(3,3-dimethylbutan-2-yl)-2,6-difluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline has a molecular weight of 298.42 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-2,6-difluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 63551951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).