2-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline

C16H22FN3S — CID 63838219

IUPAC2-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline
SMILESCc1ncsc1CN(C)c1ccc(CNC(C)C)cc1F
InChIInChI=1S/C16H22FN3S/c1-11(2)18-8-13-5-6-15(14(17)7-13)20(4)9-16-12(3)19-10-21-16/h5-7,10-11,18H,8-9H2,1-4H3
InChIKeyVUMLYCBOVJJOJA-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.73
Rot. Bonds6

About 2-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline

2-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline (PubChem CID 63838219) has the molecular formula C16H22FN3S and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound Name2-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline
PubChem CID63838219
Molecular FormulaC16H22FN3S
Molecular Weight307.44 g/mol
Exact Mass307.15
IUPAC Name2-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline
SMILESCc1ncsc1CN(C)c1ccc(CNC(C)C)cc1F
InChIInChI=1S/C16H22FN3S/c1-11(2)18-8-13-5-6-15(14(17)7-13)20(4)9-16-12(3)19-10-21-16/h5-7,10-11,18H,8-9H2,1-4H3
InChIKeyVUMLYCBOVJJOJA-UHFFFAOYSA-N
XLogP3.73
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]methyl]propan-2-amine
CID 63838273
2-fluoro-N-methyl-N-(2-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline
CID 43296099
2-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N,N-dimethylacetamide
CID 43375206
4-(aminomethyl)-2,6-difluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 63837489
4,5-difluoro-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
CID 112751823
1-[4-fluoro-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]-N-methylmethanamine
CID 107455085
4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(propylaminomethyl)aniline
CID 63837145
5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile
CID 63836383
N-cyclopentyl-2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 43281747
3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide
CID 106916716
5-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 82954658
2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63072263

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of 2-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline (CID 63838219) is 2-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for 2-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for 2-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline is Cc1ncsc1CN(C)c1ccc(CNC(C)C)cc1F.
What is the InChIKey of 2-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline?
The InChIKey is VUMLYCBOVJJOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3S/c1-11(2)18-8-13-5-6-15(14(17)7-13)20(4)9-16-12(3)19-10-21-16/h5-7,10-11,18H,8-9H2,1-4H3.
What are the key properties of 2-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline?
2-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline has a molecular weight of 307.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 63838219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).