N-[2-(bromomethyl)-2-propylpentyl]-N-methylthiolan-3-amine

C14H28BrNS — CID 65005418

IUPACN-[2-(bromomethyl)-2-propylpentyl]-N-methylthiolan-3-amine
SMILESCCCC(CBr)(CCC)CN(C)C1CCSC1
InChIInChI=1S/C14H28BrNS/c1-4-7-14(11-15,8-5-2)12-16(3)13-6-9-17-10-13/h13H,4-12H2,1-3H3
InChIKeyVYWFGGDRPRYPOG-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.41
Rot. Bonds8

About N-[2-(bromomethyl)-2-propylpentyl]-N-methylthiolan-3-amine

N-[2-(bromomethyl)-2-propylpentyl]-N-methylthiolan-3-amine (PubChem CID 65005418) has the molecular formula C14H28BrNS and a molecular weight of 322.36 g/mol. Its IUPAC name is N-[2-(bromomethyl)-2-propylpentyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[2-(bromomethyl)-2-propylpentyl]-N-methylthiolan-3-amine
PubChem CID65005418
Molecular FormulaC14H28BrNS
Molecular Weight322.36 g/mol
Exact Mass321.11
IUPAC NameN-[2-(bromomethyl)-2-propylpentyl]-N-methylthiolan-3-amine
SMILESCCCC(CBr)(CCC)CN(C)C1CCSC1
InChIInChI=1S/C14H28BrNS/c1-4-7-14(11-15,8-5-2)12-16(3)13-6-9-17-10-13/h13H,4-12H2,1-3H3
InChIKeyVYWFGGDRPRYPOG-UHFFFAOYSA-N
XLogP4.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-(bromomethyl)-2-propylpentyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[2-(bromomethyl)-2-propylpentyl]-N-methylthiolan-3-amine (CID 65005418) is N-[2-(bromomethyl)-2-propylpentyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[2-(bromomethyl)-2-propylpentyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[2-(bromomethyl)-2-propylpentyl]-N-methylthiolan-3-amine is CCCC(CBr)(CCC)CN(C)C1CCSC1.
What is the InChIKey of N-[2-(bromomethyl)-2-propylpentyl]-N-methylthiolan-3-amine?
The InChIKey is VYWFGGDRPRYPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BrNS/c1-4-7-14(11-15,8-5-2)12-16(3)13-6-9-17-10-13/h13H,4-12H2,1-3H3.
What are the key properties of N-[2-(bromomethyl)-2-propylpentyl]-N-methylthiolan-3-amine?
N-[2-(bromomethyl)-2-propylpentyl]-N-methylthiolan-3-amine has a molecular weight of 322.36 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-2-propylpentyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 65005418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).