N-(2-chloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine

C9H18ClNO — CID 65048721

IUPACN-(2-chloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine
SMILESC=C(Cl)CNC(COC)C(C)C
InChIInChI=1S/C9H18ClNO/c1-7(2)9(6-12-4)11-5-8(3)10/h7,9,11H,3,5-6H2,1-2,4H3
InChIKeyVKANDLKCAVXDSK-UHFFFAOYSA-N
MW191.70 g/mol
LogP2.00
Rot. Bonds6

About N-(2-chloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine

N-(2-chloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine (PubChem CID 65048721) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine
PubChem CID65048721
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC NameN-(2-chloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine
SMILESC=C(Cl)CNC(COC)C(C)C
InChIInChI=1S/C9H18ClNO/c1-7(2)9(6-12-4)11-5-8(3)10/h7,9,11H,3,5-6H2,1-2,4H3
InChIKeyVKANDLKCAVXDSK-UHFFFAOYSA-N
XLogP2.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine?
The IUPAC name of N-(2-chloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine (CID 65048721) is N-(2-chloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine.
What is the SMILES notation for N-(2-chloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine?
The canonical SMILES for N-(2-chloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine is C=C(Cl)CNC(COC)C(C)C.
What is the InChIKey of N-(2-chloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine?
The InChIKey is VKANDLKCAVXDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-7(2)9(6-12-4)11-5-8(3)10/h7,9,11H,3,5-6H2,1-2,4H3.
What are the key properties of N-(2-chloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine?
N-(2-chloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine has a molecular weight of 191.70 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroprop-2-enyl)-1-methoxy-3-methylbutan-2-amine is sourced from PubChem (CID 65048721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).