N-[(E)-4-chlorobut-2-enyl]-1-methoxy-3-methylbutan-2-amine

C10H20ClNO — CID 81429422

IUPACN-[(E)-4-chlorobut-2-enyl]-1-methoxy-3-methylbutan-2-amine
SMILESCOCC(NC/C=C/CCl)C(C)C
InChIInChI=1S/C10H20ClNO/c1-9(2)10(8-13-3)12-7-5-4-6-11/h4-5,9-10,12H,6-8H2,1-3H3/b5-4+
InChIKeyRRPZUQQRNARCFN-SNAWJCMRSA-N
MW205.73 g/mol
LogP2.04
Rot. Bonds7

About N-[(E)-4-chlorobut-2-enyl]-1-methoxy-3-methylbutan-2-amine

N-[(E)-4-chlorobut-2-enyl]-1-methoxy-3-methylbutan-2-amine (PubChem CID 81429422) has the molecular formula C10H20ClNO and a molecular weight of 205.73 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-1-methoxy-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-1-methoxy-3-methylbutan-2-amine
PubChem CID81429422
Molecular FormulaC10H20ClNO
Molecular Weight205.73 g/mol
Exact Mass205.12
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-1-methoxy-3-methylbutan-2-amine
SMILESCOCC(NC/C=C/CCl)C(C)C
InChIInChI=1S/C10H20ClNO/c1-9(2)10(8-13-3)12-7-5-4-6-11/h4-5,9-10,12H,6-8H2,1-3H3/b5-4+
InChIKeyRRPZUQQRNARCFN-SNAWJCMRSA-N
XLogP2.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.73
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-1-methoxy-3-methylbutan-2-amine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-1-methoxy-3-methylbutan-2-amine (CID 81429422) is N-[(E)-4-chlorobut-2-enyl]-1-methoxy-3-methylbutan-2-amine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-1-methoxy-3-methylbutan-2-amine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-1-methoxy-3-methylbutan-2-amine is COCC(NC/C=C/CCl)C(C)C.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-1-methoxy-3-methylbutan-2-amine?
The InChIKey is RRPZUQQRNARCFN-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H20ClNO/c1-9(2)10(8-13-3)12-7-5-4-6-11/h4-5,9-10,12H,6-8H2,1-3H3/b5-4+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-1-methoxy-3-methylbutan-2-amine?
N-[(E)-4-chlorobut-2-enyl]-1-methoxy-3-methylbutan-2-amine has a molecular weight of 205.73 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-1-methoxy-3-methylbutan-2-amine is sourced from PubChem (CID 81429422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).