N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-(3-methylbutyl)cyclopropanamine

C13H21ClN2S — CID 78974466

IUPACN-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-(3-methylbutyl)cyclopropanamine
SMILESCC(C)CCN(Cc1nc(CCl)cs1)C1CC1
InChIInChI=1S/C13H21ClN2S/c1-10(2)5-6-16(12-3-4-12)8-13-15-11(7-14)9-17-13/h9-10,12H,3-8H2,1-2H3
InChIKeySDWDSSGLAMHCSI-UHFFFAOYSA-N
MW272.84 g/mol
LogP3.89
Rot. Bonds7

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

N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-(3-methylbutyl)cyclopropanamine (PubChem CID 78974466) has the molecular formula C13H21ClN2S and a molecular weight of 272.84 g/mol. Its IUPAC name is N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-(3-methylbutyl)cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-(3-methylbutyl)cyclopropanamine
PubChem CID78974466
Molecular FormulaC13H21ClN2S
Molecular Weight272.84 g/mol
Exact Mass272.11
IUPAC NameN-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-(3-methylbutyl)cyclopropanamine
SMILESCC(C)CCN(Cc1nc(CCl)cs1)C1CC1
InChIInChI=1S/C13H21ClN2S/c1-10(2)5-6-16(12-3-4-12)8-13-15-11(7-14)9-17-13/h9-10,12H,3-8H2,1-2H3
InChIKeySDWDSSGLAMHCSI-UHFFFAOYSA-N
XLogP3.89
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.84
LogP ≤ 53.89
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-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-(3-methylbutyl)cyclopropanamine?
The IUPAC name of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-(3-methylbutyl)cyclopropanamine (CID 78974466) is N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-(3-methylbutyl)cyclopropanamine.
What is the SMILES notation for N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-(3-methylbutyl)cyclopropanamine?
The canonical SMILES for N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-(3-methylbutyl)cyclopropanamine is CC(C)CCN(Cc1nc(CCl)cs1)C1CC1.
What is the InChIKey of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-(3-methylbutyl)cyclopropanamine?
The InChIKey is SDWDSSGLAMHCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2S/c1-10(2)5-6-16(12-3-4-12)8-13-15-11(7-14)9-17-13/h9-10,12H,3-8H2,1-2H3.
What are the key properties of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-(3-methylbutyl)cyclopropanamine?
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-(3-methylbutyl)cyclopropanamine has a molecular weight of 272.84 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-(3-methylbutyl)cyclopropanamine is sourced from PubChem (CID 78974466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).