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

C16H22ClN3S — CID 114861092

IUPAC2-(2-aminobutyl)-4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCCC(N)Cc1cc(Cl)ccc1N(C)Cc1csc(C)n1
InChIInChI=1S/C16H22ClN3S/c1-4-14(18)8-12-7-13(17)5-6-16(12)20(3)9-15-10-21-11(2)19-15/h5-7,10,14H,4,8-9,18H2,1-3H3
InChIKeyPYSAVLOQQNFBCH-UHFFFAOYSA-N
MW323.89 g/mol
LogP4.02
Rot. Bonds6

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

2-(2-aminobutyl)-4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline (PubChem CID 114861092) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-(2-aminobutyl)-4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
PubChem CID114861092
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC Name2-(2-aminobutyl)-4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCCC(N)Cc1cc(Cl)ccc1N(C)Cc1csc(C)n1
InChIInChI=1S/C16H22ClN3S/c1-4-14(18)8-12-7-13(17)5-6-16(12)20(3)9-15-10-21-11(2)19-15/h5-7,10,14H,4,8-9,18H2,1-3H3
InChIKeyPYSAVLOQQNFBCH-UHFFFAOYSA-N
XLogP4.02
TPSA42.15 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 ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline with MolForge

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Related Compounds

4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468828
4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline
CID 114850346
5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(propylaminomethyl)aniline
CID 114850335
5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline
CID 62101572
1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine
CID 62798804
(2S)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-amine
CID 94607240
2-(2-aminobutyl)-4-chloro-N-methyl-N-pentan-3-ylaniline
CID 114860632
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 55190142
2-(2-aminobutyl)-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 114861846
2-(2-aminobutyl)-4-chloro-N,N-dipropylaniline
CID 114860263
2-(1-aminoethyl)-4-bromo-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 82968298
2-(aminomethyl)-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 62306932

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The IUPAC name of 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline (CID 114861092) is 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The canonical SMILES for 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline is CCC(N)Cc1cc(Cl)ccc1N(C)Cc1csc(C)n1.
What is the InChIKey of 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The InChIKey is PYSAVLOQQNFBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3S/c1-4-14(18)8-12-7-13(17)5-6-16(12)20(3)9-15-10-21-11(2)19-15/h5-7,10,14H,4,8-9,18H2,1-3H3.
What are the key properties of 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
2-(2-aminobutyl)-4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline has a molecular weight of 323.89 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutyl)-4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline is sourced from PubChem (CID 114861092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).