3-(oxiran-2-ylmethyl)pentan-3-amine;hydrochloride

C8H18ClNO — CID 173000885

IUPAC3-(oxiran-2-ylmethyl)pentan-3-amine;hydrochloride
SMILESCCC(N)(CC)CC1CO1.Cl
InChIInChI=1S/C8H17NO.ClH/c1-3-8(9,4-2)5-7-6-10-7;/h7H,3-6,9H2,1-2H3;1H
InChIKeyMELMYGUUMCBGJV-UHFFFAOYSA-N
MW179.69 g/mol
LogP1.71
Rot. Bonds4

About 3-(oxiran-2-ylmethyl)pentan-3-amine;hydrochloride

3-(oxiran-2-ylmethyl)pentan-3-amine;hydrochloride (PubChem CID 173000885) has the molecular formula C8H18ClNO and a molecular weight of 179.69 g/mol. Its IUPAC name is 3-(oxiran-2-ylmethyl)pentan-3-amine;hydrochloride.

Molecular Properties

Compound Name3-(oxiran-2-ylmethyl)pentan-3-amine;hydrochloride
PubChem CID173000885
Molecular FormulaC8H18ClNO
Molecular Weight179.69 g/mol
Exact Mass179.11
IUPAC Name3-(oxiran-2-ylmethyl)pentan-3-amine;hydrochloride
SMILESCCC(N)(CC)CC1CO1.Cl
InChIInChI=1S/C8H17NO.ClH/c1-3-8(9,4-2)5-7-6-10-7;/h7H,3-6,9H2,1-2H3;1H
InChIKeyMELMYGUUMCBGJV-UHFFFAOYSA-N
XLogP1.71
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.69
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-ylmethyl)pentan-3-amine;hydrochloride?
The IUPAC name of 3-(oxiran-2-ylmethyl)pentan-3-amine;hydrochloride (CID 173000885) is 3-(oxiran-2-ylmethyl)pentan-3-amine;hydrochloride.
What is the SMILES notation for 3-(oxiran-2-ylmethyl)pentan-3-amine;hydrochloride?
The canonical SMILES for 3-(oxiran-2-ylmethyl)pentan-3-amine;hydrochloride is CCC(N)(CC)CC1CO1.Cl.
What is the InChIKey of 3-(oxiran-2-ylmethyl)pentan-3-amine;hydrochloride?
The InChIKey is MELMYGUUMCBGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO.ClH/c1-3-8(9,4-2)5-7-6-10-7;/h7H,3-6,9H2,1-2H3;1H.
What are the key properties of 3-(oxiran-2-ylmethyl)pentan-3-amine;hydrochloride?
3-(oxiran-2-ylmethyl)pentan-3-amine;hydrochloride has a molecular weight of 179.69 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-ylmethyl)pentan-3-amine;hydrochloride is sourced from PubChem (CID 173000885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).