(1Z)-1,3-dichloro-2-methoxy-N-methylbuta-1,3-dien-1-amine

C6H9Cl2NO — CID 142477955

IUPAC(1Z)-1,3-dichloro-2-methoxy-N-methylbuta-1,3-dien-1-amine
SMILESC=C(Cl)/C(OC)=C(/Cl)NC
InChIInChI=1S/C6H9Cl2NO/c1-4(7)5(10-3)6(8)9-2/h9H,1H2,2-3H3/b6-5+
InChIKeyUDYUXHSAAGXJTE-AATRIKPKSA-N
MW182.05 g/mol
LogP2.01
Rot. Bonds3

About (1Z)-1,3-dichloro-2-methoxy-N-methylbuta-1,3-dien-1-amine

(1Z)-1,3-dichloro-2-methoxy-N-methylbuta-1,3-dien-1-amine (PubChem CID 142477955) has the molecular formula C6H9Cl2NO and a molecular weight of 182.05 g/mol. Its IUPAC name is (1Z)-1,3-dichloro-2-methoxy-N-methylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z)-1,3-dichloro-2-methoxy-N-methylbuta-1,3-dien-1-amine
PubChem CID142477955
Molecular FormulaC6H9Cl2NO
Molecular Weight182.05 g/mol
Exact Mass181.01
IUPAC Name(1Z)-1,3-dichloro-2-methoxy-N-methylbuta-1,3-dien-1-amine
SMILESC=C(Cl)/C(OC)=C(/Cl)NC
InChIInChI=1S/C6H9Cl2NO/c1-4(7)5(10-3)6(8)9-2/h9H,1H2,2-3H3/b6-5+
InChIKeyUDYUXHSAAGXJTE-AATRIKPKSA-N
XLogP2.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.05
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1,3-dichloro-2-methoxy-N-methylbuta-1,3-dien-1-amine?
The IUPAC name of (1Z)-1,3-dichloro-2-methoxy-N-methylbuta-1,3-dien-1-amine (CID 142477955) is (1Z)-1,3-dichloro-2-methoxy-N-methylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1Z)-1,3-dichloro-2-methoxy-N-methylbuta-1,3-dien-1-amine?
The canonical SMILES for (1Z)-1,3-dichloro-2-methoxy-N-methylbuta-1,3-dien-1-amine is C=C(Cl)/C(OC)=C(/Cl)NC.
What is the InChIKey of (1Z)-1,3-dichloro-2-methoxy-N-methylbuta-1,3-dien-1-amine?
The InChIKey is UDYUXHSAAGXJTE-AATRIKPKSA-N. The full InChI is InChI=1S/C6H9Cl2NO/c1-4(7)5(10-3)6(8)9-2/h9H,1H2,2-3H3/b6-5+.
What are the key properties of (1Z)-1,3-dichloro-2-methoxy-N-methylbuta-1,3-dien-1-amine?
(1Z)-1,3-dichloro-2-methoxy-N-methylbuta-1,3-dien-1-amine has a molecular weight of 182.05 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1,3-dichloro-2-methoxy-N-methylbuta-1,3-dien-1-amine is sourced from PubChem (CID 142477955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).