2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl]aniline

C14H17N3S — CID 112640948

IUPAC2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl]aniline
SMILESNc1ccccc1CN(Cc1cncs1)C1CC1
InChIInChI=1S/C14H17N3S/c15-14-4-2-1-3-11(14)8-17(12-5-6-12)9-13-7-16-10-18-13/h1-4,7,10,12H,5-6,8-9,15H2
InChIKeyDYGZVVCILLQLSD-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.89
Rot. Bonds5

About 2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl]aniline

2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl]aniline (PubChem CID 112640948) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl]aniline.

Molecular Properties

Compound Name2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl]aniline
PubChem CID112640948
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl]aniline
SMILESNc1ccccc1CN(Cc1cncs1)C1CC1
InChIInChI=1S/C14H17N3S/c15-14-4-2-1-3-11(14)8-17(12-5-6-12)9-13-7-16-10-18-13/h1-4,7,10,12H,5-6,8-9,15H2
InChIKeyDYGZVVCILLQLSD-UHFFFAOYSA-N
XLogP2.89
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[(5-bromothiophen-2-yl)methyl-cyclopropylamino]methyl]aniline
CID 43461005
2-[[benzyl(cyclopropyl)amino]methyl]aniline
CID 43460969
2-[[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]methyl]aniline
CID 104798300
2-[[cyclopropyl(3-fluoropropyl)amino]methyl]aniline
CID 81105780
2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 43460960
2-[2-[cyclopropyl(thiophen-2-ylmethyl)amino]ethyl]aniline
CID 62496584
N-[(2-aminophenyl)methyl]-N-cyclopropyl-5-iodopyrimidin-2-amine
CID 116648705
N-(piperidin-4-ylmethyl)-N-(1,3-thiazol-5-ylmethyl)cyclopropanamine
CID 112641605
3-[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]-N'-hydroxypropanimidamide
CID 103953978
2-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline
CID 43460982
2-[(2-aminophenyl)methyl-cyclopropylamino]-N-cyclopropyl-N-methylacetamide
CID 61489153
N-(3-chloropropyl)-N-(1,3-thiazol-5-ylmethyl)cyclobutanamine
CID 102860547

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl]aniline?
The IUPAC name of 2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl]aniline (CID 112640948) is 2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl]aniline.
What is the SMILES notation for 2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl]aniline?
The canonical SMILES for 2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl]aniline is Nc1ccccc1CN(Cc1cncs1)C1CC1.
What is the InChIKey of 2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl]aniline?
The InChIKey is DYGZVVCILLQLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c15-14-4-2-1-3-11(14)8-17(12-5-6-12)9-13-7-16-10-18-13/h1-4,7,10,12H,5-6,8-9,15H2.
What are the key properties of 2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl]aniline?
2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl]aniline has a molecular weight of 259.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl]aniline is sourced from PubChem (CID 112640948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).