N-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine

C16H21ClN2OS — CID 62070964

IUPACN-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1OCCc1scnc1C
InChIInChI=1S/C16H21ClN2OS/c1-3-7-18-10-13-9-14(17)4-5-15(13)20-8-6-16-12(2)19-11-21-16/h4-5,9,11,18H,3,6-8,10H2,1-2H3
InChIKeyHFWVLYWWWACXLJ-UHFFFAOYSA-N
MW324.88 g/mol
LogP4.23
Rot. Bonds8

About N-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine

N-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine (PubChem CID 62070964) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is N-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine
PubChem CID62070964
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC NameN-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1OCCc1scnc1C
InChIInChI=1S/C16H21ClN2OS/c1-3-7-18-10-13-9-14(17)4-5-15(13)20-8-6-16-12(2)19-11-21-16/h4-5,9,11,18H,3,6-8,10H2,1-2H3
InChIKeyHFWVLYWWWACXLJ-UHFFFAOYSA-N
XLogP4.23
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine
CID 29224432
N-[[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-4-pyridinyl]methyl]propan-1-amine
CID 62291596
N-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 43278002
4-[4-chloro-2-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79360985
4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 63094778
N-[(5-chloro-2-propoxyphenyl)methyl]pentan-1-amine
CID 29224434
N-[[5-chloro-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 61491520
N-[[5-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine
CID 60883701
N-[[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]furan-3-yl]methyl]propan-1-amine
CID 62446087
N-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80624096
N-[[4-methoxy-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]ethanamine
CID 62070630
4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide
CID 55181570

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine (CID 62070964) is N-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1OCCc1scnc1C.
What is the InChIKey of N-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine?
The InChIKey is HFWVLYWWWACXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS/c1-3-7-18-10-13-9-14(17)4-5-15(13)20-8-6-16-12(2)19-11-21-16/h4-5,9,11,18H,3,6-8,10H2,1-2H3.
What are the key properties of N-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine?
N-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine has a molecular weight of 324.88 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 62070964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).