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

C16H22ClN3S — CID 81144066

IUPAC2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline
SMILESCc1nc(CN(C)c2ccc(CNC(C)C)cc2Cl)cs1
InChIInChI=1S/C16H22ClN3S/c1-11(2)18-8-13-5-6-16(15(17)7-13)20(4)9-14-10-21-12(3)19-14/h5-7,10-11,18H,8-9H2,1-4H3
InChIKeyJRAUSNGQOUMUCY-UHFFFAOYSA-N
MW323.89 g/mol
LogP4.24
Rot. Bonds6

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

2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline (PubChem CID 81144066) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound Name2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline
PubChem CID81144066
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC Name2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline
SMILESCc1nc(CN(C)c2ccc(CNC(C)C)cc2Cl)cs1
InChIInChI=1S/C16H22ClN3S/c1-11(2)18-8-13-5-6-16(15(17)7-13)20(4)9-14-10-21-12(3)19-14/h5-7,10-11,18H,8-9H2,1-4H3
InChIKeyJRAUSNGQOUMUCY-UHFFFAOYSA-N
XLogP4.24
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.24
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-chloro-N-methyl-4-[(propan-2-ylamino)methyl]-N-(pyridin-3-ylmethyl)aniline
CID 81147194
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(propan-2-ylamino)methyl]pyridin-4-amine
CID 62282160
5-[2-chloro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]pentan-1-ol
CID 107201277
N-methyl-4-[(2-methylpropylamino)methyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 63071113
4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline
CID 114850346
2-chloro-N-(1-methoxypropan-2-yl)-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 81149579
4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468828
N-[[4-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 62412531
2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 81145002
N-[[3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
CID 107687734
4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 82968155
6-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propan-2-ylpyrimidin-4-amine
CID 80953390

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of 2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline (CID 81144066) is 2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for 2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for 2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline is Cc1nc(CN(C)c2ccc(CNC(C)C)cc2Cl)cs1.
What is the InChIKey of 2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline?
The InChIKey is JRAUSNGQOUMUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3S/c1-11(2)18-8-13-5-6-16(15(17)7-13)20(4)9-14-10-21-12(3)19-14/h5-7,10-11,18H,8-9H2,1-4H3.
What are the key properties of 2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline?
2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline has a molecular weight of 323.89 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 81144066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).