N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethylcyclopropanamine

C16H19ClN2S — CID 43264408

IUPACN-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethylcyclopropanamine
SMILESCCN(Cc1cccc(-c2nc(CCl)cs2)c1)C1CC1
InChIInChI=1S/C16H19ClN2S/c1-2-19(15-6-7-15)10-12-4-3-5-13(8-12)16-18-14(9-17)11-20-16/h3-5,8,11,15H,2,6-7,9-10H2,1H3
InChIKeyDSOCLMIJFUUZMI-UHFFFAOYSA-N
MW306.86 g/mol
LogP4.53
Rot. Bonds6

About N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethylcyclopropanamine

N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethylcyclopropanamine (PubChem CID 43264408) has the molecular formula C16H19ClN2S and a molecular weight of 306.86 g/mol. Its IUPAC name is N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethylcyclopropanamine.

Molecular Properties

Compound NameN-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethylcyclopropanamine
PubChem CID43264408
Molecular FormulaC16H19ClN2S
Molecular Weight306.86 g/mol
Exact Mass306.10
IUPAC NameN-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethylcyclopropanamine
SMILESCCN(Cc1cccc(-c2nc(CCl)cs2)c1)C1CC1
InChIInChI=1S/C16H19ClN2S/c1-2-19(15-6-7-15)10-12-4-3-5-13(8-12)16-18-14(9-17)11-20-16/h3-5,8,11,15H,2,6-7,9-10H2,1H3
InChIKeyDSOCLMIJFUUZMI-UHFFFAOYSA-N
XLogP4.53
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethylcyclopropanamine?
The IUPAC name of N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethylcyclopropanamine (CID 43264408) is N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethylcyclopropanamine.
What is the SMILES notation for N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethylcyclopropanamine?
The canonical SMILES for N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethylcyclopropanamine is CCN(Cc1cccc(-c2nc(CCl)cs2)c1)C1CC1.
What is the InChIKey of N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethylcyclopropanamine?
The InChIKey is DSOCLMIJFUUZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2S/c1-2-19(15-6-7-15)10-12-4-3-5-13(8-12)16-18-14(9-17)11-20-16/h3-5,8,11,15H,2,6-7,9-10H2,1H3.
What are the key properties of N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethylcyclopropanamine?
N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethylcyclopropanamine has a molecular weight of 306.86 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethylcyclopropanamine is sourced from PubChem (CID 43264408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).