3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-propan-2-ylpropan-1-amine;hydrochloride

C17H26ClN3OS — CID 135323664

IUPAC3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-propan-2-ylpropan-1-amine;hydrochloride
SMILESCC(C)N(C)CCCOc1ccc(-c2ncc(CN)s2)cc1.Cl
InChIInChI=1S/C17H25N3OS.ClH/c1-13(2)20(3)9-4-10-21-15-7-5-14(6-8-15)17-19-12-16(11-18)22-17;/h5-8,12-13H,4,9-11,18H2,1-3H3;1H
InChIKeyRWGJTSOAQRGVGM-UHFFFAOYSA-N
MW355.94 g/mol
LogP3.80
Rot. Bonds8

About 3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-propan-2-ylpropan-1-amine;hydrochloride

3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-propan-2-ylpropan-1-amine;hydrochloride (PubChem CID 135323664) has the molecular formula C17H26ClN3OS and a molecular weight of 355.94 g/mol. Its IUPAC name is 3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-propan-2-ylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-propan-2-ylpropan-1-amine;hydrochloride
PubChem CID135323664
Molecular FormulaC17H26ClN3OS
Molecular Weight355.94 g/mol
Exact Mass355.15
IUPAC Name3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-propan-2-ylpropan-1-amine;hydrochloride
SMILESCC(C)N(C)CCCOc1ccc(-c2ncc(CN)s2)cc1.Cl
InChIInChI=1S/C17H25N3OS.ClH/c1-13(2)20(3)9-4-10-21-15-7-5-14(6-8-15)17-19-12-16(11-18)22-17;/h5-8,12-13H,4,9-11,18H2,1-3H3;1H
InChIKeyRWGJTSOAQRGVGM-UHFFFAOYSA-N
XLogP3.80
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.94
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-propan-2-ylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-propan-2-ylpropan-1-amine;hydrochloride (CID 135323664) is 3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-propan-2-ylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-propan-2-ylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-propan-2-ylpropan-1-amine;hydrochloride is CC(C)N(C)CCCOc1ccc(-c2ncc(CN)s2)cc1.Cl.
What is the InChIKey of 3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-propan-2-ylpropan-1-amine;hydrochloride?
The InChIKey is RWGJTSOAQRGVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS.ClH/c1-13(2)20(3)9-4-10-21-15-7-5-14(6-8-15)17-19-12-16(11-18)22-17;/h5-8,12-13H,4,9-11,18H2,1-3H3;1H.
What are the key properties of 3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-propan-2-ylpropan-1-amine;hydrochloride?
3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-propan-2-ylpropan-1-amine;hydrochloride has a molecular weight of 355.94 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-propan-2-ylpropan-1-amine;hydrochloride is sourced from PubChem (CID 135323664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).