N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine

C17H19N3S — CID 60877209

IUPACN-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine
SMILESCCCN(Cc1cccc(N)c1)c1nc2ccccc2s1
InChIInChI=1S/C17H19N3S/c1-2-10-20(12-13-6-5-7-14(18)11-13)17-19-15-8-3-4-9-16(15)21-17/h3-9,11H,2,10,12,18H2,1H3
InChIKeyPTALGCDRIORLJH-UHFFFAOYSA-N
MW297.43 g/mol
LogP4.30
Rot. Bonds5

About N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine

N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine (PubChem CID 60877209) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine
PubChem CID60877209
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC NameN-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine
SMILESCCCN(Cc1cccc(N)c1)c1nc2ccccc2s1
InChIInChI=1S/C17H19N3S/c1-2-10-20(12-13-6-5-7-14(18)11-13)17-19-15-8-3-4-9-16(15)21-17/h3-9,11H,2,10,12,18H2,1H3
InChIKeyPTALGCDRIORLJH-UHFFFAOYSA-N
XLogP4.30
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.30
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

N-[(3-aminophenyl)methyl]-4,5-dimethyl-N-propyl-1,3-thiazol-2-amine
CID 65169131
3-[[1,3-benzothiazol-2-ylmethyl(ethyl)amino]methyl]aniline
CID 104631257
N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 141167970
2-N-[2-(dimethylamino)ethyl]-2-N-propyl-1,3-benzothiazole-2,6-diamine
CID 63231299
N'-(1,3-benzothiazol-2-yl)-N'-ethylmethanediamine
CID 143176372
N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 44622569
N'-(1,3-benzothiazol-2-yl)-N'-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 44622487
2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid
CID 58694897
2-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid
CID 90843662
N'-(1,3-benzothiazol-2-yl)-N'-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 68649807
N-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 141167965
N-[(3-aminophenyl)methyl]-1-methyl-N-propylimidazol-2-amine
CID 55039868

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine (CID 60877209) is N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine is CCCN(Cc1cccc(N)c1)c1nc2ccccc2s1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine?
The InChIKey is PTALGCDRIORLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-2-10-20(12-13-6-5-7-14(18)11-13)17-19-15-8-3-4-9-16(15)21-17/h3-9,11H,2,10,12,18H2,1H3.
What are the key properties of N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine?
N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine has a molecular weight of 297.43 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 60877209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).