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

C17H25N3S — CID 63071113

IUPACN-methyl-4-[(2-methylpropylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCc1nc(CN(C)c2ccc(CNCC(C)C)cc2)cs1
InChIInChI=1S/C17H25N3S/c1-13(2)9-18-10-15-5-7-17(8-6-15)20(4)11-16-12-21-14(3)19-16/h5-8,12-13,18H,9-11H2,1-4H3
InChIKeyZGSUYMUFZWLWSO-UHFFFAOYSA-N
MW303.48 g/mol
LogP3.83
Rot. Bonds7

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

N-methyl-4-[(2-methylpropylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline (PubChem CID 63071113) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is N-methyl-4-[(2-methylpropylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline.

Molecular Properties

Compound NameN-methyl-4-[(2-methylpropylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
PubChem CID63071113
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC NameN-methyl-4-[(2-methylpropylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCc1nc(CN(C)c2ccc(CNCC(C)C)cc2)cs1
InChIInChI=1S/C17H25N3S/c1-13(2)9-18-10-15-5-7-17(8-6-15)20(4)11-16-12-21-14(3)19-16/h5-8,12-13,18H,9-11H2,1-4H3
InChIKeyZGSUYMUFZWLWSO-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'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63070347
N-methyl-N-[[2-[(2-methylpropylamino)methyl]-1,3-thiazol-4-yl]methyl]aniline
CID 62439248
2-methyl-N-[[5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]furan-3-yl]methyl]propan-1-amine
CID 62426165
1-(4-iodophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 65479206
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(propan-2-ylamino)methyl]pyridin-4-amine
CID 62282160
N-butyl-N-methyl-4-[(2-methylpropylamino)methyl]aniline
CID 63060702
2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 60760021
2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline
CID 81144066
1-(4-cyclopropylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 79978863
2-chloro-4-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pentan-1-amine
CID 107156018
1-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 86855141
2-methyl-3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]propan-1-ol
CID 110905977

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(2-methylpropylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The IUPAC name of N-methyl-4-[(2-methylpropylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline (CID 63071113) is N-methyl-4-[(2-methylpropylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline.
What is the SMILES notation for N-methyl-4-[(2-methylpropylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The canonical SMILES for N-methyl-4-[(2-methylpropylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline is Cc1nc(CN(C)c2ccc(CNCC(C)C)cc2)cs1.
What is the InChIKey of N-methyl-4-[(2-methylpropylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The InChIKey is ZGSUYMUFZWLWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-13(2)9-18-10-15-5-7-17(8-6-15)20(4)11-16-12-21-14(3)19-16/h5-8,12-13,18H,9-11H2,1-4H3.
What are the key properties of N-methyl-4-[(2-methylpropylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
N-methyl-4-[(2-methylpropylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]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-methyl-4-[(2-methylpropylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline is sourced from PubChem (CID 63071113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).