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

C14H16Cl2N2OS — CID 62484845

IUPACN-[[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(COc2cc(Cl)cc(Cl)c2)cs1
InChIInChI=1S/C14H16Cl2N2OS/c1-2-3-17-7-14-18-12(9-20-14)8-19-13-5-10(15)4-11(16)6-13/h4-6,9,17H,2-3,7-8H2,1H3
InChIKeySCDNSNNFKCKZPB-UHFFFAOYSA-N
MW331.27 g/mol
LogP4.53
Rot. Bonds7

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

N-[[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine (PubChem CID 62484845) has the molecular formula C14H16Cl2N2OS and a molecular weight of 331.27 g/mol. Its IUPAC name is N-[[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
PubChem CID62484845
Molecular FormulaC14H16Cl2N2OS
Molecular Weight331.27 g/mol
Exact Mass330.04
IUPAC NameN-[[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(COc2cc(Cl)cc(Cl)c2)cs1
InChIInChI=1S/C14H16Cl2N2OS/c1-2-3-17-7-14-18-12(9-20-14)8-19-13-5-10(15)4-11(16)6-13/h4-6,9,17H,2-3,7-8H2,1H3
InChIKeySCDNSNNFKCKZPB-UHFFFAOYSA-N
XLogP4.53
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 54.53
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-[[4-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62453410
N-[[4-[(4-methylsulfanylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 63649241
N-[[4-[(4-chlorophenyl)methoxymethyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 65125120
N-[[4-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 116803590
N-[[4-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62459083
1-[4-[(3-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine
CID 55076708
N-[[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 61280310
1-[4-[(3,4-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine
CID 62485760
N-[[4-[(2-methylcyclohexyl)oxymethyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62443364
N-[[4-[(3-chloro-4-fluorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 63879023
1-[4-[(4-bromo-3,5-dimethylphenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine
CID 107726525
N-[[4-(propoxymethyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 62450594

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine (CID 62484845) is N-[[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine is CCCNCc1nc(COc2cc(Cl)cc(Cl)c2)cs1.
What is the InChIKey of N-[[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
The InChIKey is SCDNSNNFKCKZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2OS/c1-2-3-17-7-14-18-12(9-20-14)8-19-13-5-10(15)4-11(16)6-13/h4-6,9,17H,2-3,7-8H2,1H3.
What are the key properties of N-[[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine?
N-[[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine has a molecular weight of 331.27 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62484845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).