N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline

C17H25N3S — CID 63069776

IUPACN,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCc1cc(CNCC(C)C)ccc1N(C)Cc1cscn1
InChIInChI=1S/C17H25N3S/c1-13(2)8-18-9-15-5-6-17(14(3)7-15)20(4)10-16-11-21-12-19-16/h5-7,11-13,18H,8-10H2,1-4H3
InChIKeyRPQHHNZYHACIGR-UHFFFAOYSA-N
MW303.48 g/mol
LogP3.83
Rot. Bonds7

About N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline

N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline (PubChem CID 63069776) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline.

Molecular Properties

Compound NameN,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
PubChem CID63069776
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC NameN,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
SMILESCc1cc(CNCC(C)C)ccc1N(C)Cc1cscn1
InChIInChI=1S/C17H25N3S/c1-13(2)8-18-9-15-5-6-17(14(3)7-15)20(4)10-16-11-21-12-19-16/h5-7,11-13,18H,8-10H2,1-4H3
InChIKeyRPQHHNZYHACIGR-UHFFFAOYSA-N
XLogP3.83
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 53.83
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

2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63072263
N,2-dimethyl-4-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55040318
N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63070347
4-(aminomethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 55209219
N,N,N'-trimethyl-N'-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]propane-1,3-diamine
CID 63699204
N,2-dimethyl-N-(2-methylbutyl)-4-[(2-methylpropylamino)methyl]aniline
CID 63551714
N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-pentylaniline
CID 63553375
N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(2-methylsulfonylethyl)aniline
CID 79843640
1-[5-fluoro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]phenyl]ethanol
CID 55013782
1-(4-fluoro-3-methylphenyl)-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 60721482
N,1,3-trimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)pyrazol-5-amine
CID 63072635
2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 78935356

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline?
The IUPAC name of N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline (CID 63069776) is N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline.
What is the SMILES notation for N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline?
The canonical SMILES for N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline is Cc1cc(CNCC(C)C)ccc1N(C)Cc1cscn1.
What is the InChIKey of N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline?
The InChIKey is RPQHHNZYHACIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-13(2)8-18-9-15-5-6-17(14(3)7-15)20(4)10-16-11-21-12-19-16/h5-7,11-13,18H,8-10H2,1-4H3.
What are the key properties of N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline?
N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline has a molecular weight of 303.48 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline is sourced from PubChem (CID 63069776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).