N-(furan-2-ylmethyl)-3-methylbutan-1-amine;hydrochloride

C10H18ClNO — CID 17206950

IUPACN-(furan-2-ylmethyl)-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)CCNCc1ccco1.Cl
InChIInChI=1S/C10H17NO.ClH/c1-9(2)5-6-11-8-10-4-3-7-12-10;/h3-4,7,9,11H,5-6,8H2,1-2H3;1H
InChIKeyYERQFDWUFZMDLQ-UHFFFAOYSA-N
MW203.71 g/mol
LogP2.84
Rot. Bonds5

About N-(furan-2-ylmethyl)-3-methylbutan-1-amine;hydrochloride

N-(furan-2-ylmethyl)-3-methylbutan-1-amine;hydrochloride (PubChem CID 17206950) has the molecular formula C10H18ClNO and a molecular weight of 203.71 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-methylbutan-1-amine;hydrochloride
PubChem CID17206950
Molecular FormulaC10H18ClNO
Molecular Weight203.71 g/mol
Exact Mass203.11
IUPAC NameN-(furan-2-ylmethyl)-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)CCNCc1ccco1.Cl
InChIInChI=1S/C10H17NO.ClH/c1-9(2)5-6-11-8-10-4-3-7-12-10;/h3-4,7,9,11H,5-6,8H2,1-2H3;1H
InChIKeyYERQFDWUFZMDLQ-UHFFFAOYSA-N
XLogP2.84
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.71
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of N-(furan-2-ylmethyl)-3-methylbutan-1-amine;hydrochloride (CID 17206950) is N-(furan-2-ylmethyl)-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for N-(furan-2-ylmethyl)-3-methylbutan-1-amine;hydrochloride is CC(C)CCNCc1ccco1.Cl.
What is the InChIKey of N-(furan-2-ylmethyl)-3-methylbutan-1-amine;hydrochloride?
The InChIKey is YERQFDWUFZMDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO.ClH/c1-9(2)5-6-11-8-10-4-3-7-12-10;/h3-4,7,9,11H,5-6,8H2,1-2H3;1H.
What are the key properties of N-(furan-2-ylmethyl)-3-methylbutan-1-amine;hydrochloride?
N-(furan-2-ylmethyl)-3-methylbutan-1-amine;hydrochloride has a molecular weight of 203.71 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 17206950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).