4-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]butan-1-amine

C14H18ClN3OS — CID 126719860

IUPAC4-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]butan-1-amine
SMILESNCCCCOc1ccc(-c2ncc(CNCl)s2)cc1
InChIInChI=1S/C14H18ClN3OS/c15-18-10-13-9-17-14(20-13)11-3-5-12(6-4-11)19-8-2-1-7-16/h3-6,9,18H,1-2,7-8,10,16H2
InChIKeyGHNBQVGJQLKVQW-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.17
Rot. Bonds8

About 4-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]butan-1-amine

4-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]butan-1-amine (PubChem CID 126719860) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 4-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]butan-1-amine.

Molecular Properties

Compound Name4-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]butan-1-amine
PubChem CID126719860
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name4-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]butan-1-amine
SMILESNCCCCOc1ccc(-c2ncc(CNCl)s2)cc1
InChIInChI=1S/C14H18ClN3OS/c15-18-10-13-9-17-14(20-13)11-3-5-12(6-4-11)19-8-2-1-7-16/h3-6,9,18H,1-2,7-8,10,16H2
InChIKeyGHNBQVGJQLKVQW-UHFFFAOYSA-N
XLogP3.17
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[2-[4-(4-aminobutoxy)phenyl]-1,3-thiazol-5-yl]methyl]carbamate
CID 126719862
N-[[2-(4-propoxyphenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 62495260
3-[4-(5-ethyl-1,3-thiazol-2-yl)phenoxy]propan-1-ol
CID 157454552
[2-[4-[3-(azetidin-1-yl)propoxy]phenyl]-1,3-thiazol-5-yl]methanamine
CID 126719606
3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-propan-2-ylpropan-1-amine;hydrochloride
CID 135323664
[2-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-5-yl]methanamine;hydrochloride
CID 126697388
3-(2-pyridin-4-yl-1,3-thiazol-5-yl)propan-1-amine
CID 115092126
N-chloro-1-[2-(1,3-oxazol-2-yl)-1,3-thiazol-5-yl]methanamine
CID 126719236
N-[[2-[4-(2-methylpropoxy)phenyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 82191242
2-[4-[(E)-hex-4-enoxy]phenyl]-5-propyl-1,3-thiazole
CID 23432183
N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 61282527
3-[4-(3-aminopropoxy)phenoxy]propan-1-amine
CID 3650737

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]butan-1-amine?
The IUPAC name of 4-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]butan-1-amine (CID 126719860) is 4-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]butan-1-amine.
What is the SMILES notation for 4-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]butan-1-amine?
The canonical SMILES for 4-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]butan-1-amine is NCCCCOc1ccc(-c2ncc(CNCl)s2)cc1.
What is the InChIKey of 4-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]butan-1-amine?
The InChIKey is GHNBQVGJQLKVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c15-18-10-13-9-17-14(20-13)11-3-5-12(6-4-11)19-8-2-1-7-16/h3-6,9,18H,1-2,7-8,10,16H2.
What are the key properties of 4-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]butan-1-amine?
4-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]butan-1-amine has a molecular weight of 311.84 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]butan-1-amine is sourced from PubChem (CID 126719860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).