(3Z)-4-bromo-3-methoxyhexa-1,3,5-trien-2-amine

C7H10BrNO — CID 166130604

IUPAC(3Z)-4-bromo-3-methoxyhexa-1,3,5-trien-2-amine
SMILESC=C/C(Br)=C(/OC)C(=C)N
InChIInChI=1S/C7H10BrNO/c1-4-6(8)7(10-3)5(2)9/h4H,1-2,9H2,3H3/b7-6-
InChIKeyQTGSVMWRICQNMU-SREVYHEPSA-N
MW204.07 g/mol
LogP1.90
Rot. Bonds3

About (3Z)-4-bromo-3-methoxyhexa-1,3,5-trien-2-amine

(3Z)-4-bromo-3-methoxyhexa-1,3,5-trien-2-amine (PubChem CID 166130604) has the molecular formula C7H10BrNO and a molecular weight of 204.07 g/mol. Its IUPAC name is (3Z)-4-bromo-3-methoxyhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z)-4-bromo-3-methoxyhexa-1,3,5-trien-2-amine
PubChem CID166130604
Molecular FormulaC7H10BrNO
Molecular Weight204.07 g/mol
Exact Mass202.99
IUPAC Name(3Z)-4-bromo-3-methoxyhexa-1,3,5-trien-2-amine
SMILESC=C/C(Br)=C(/OC)C(=C)N
InChIInChI=1S/C7H10BrNO/c1-4-6(8)7(10-3)5(2)9/h4H,1-2,9H2,3H3/b7-6-
InChIKeyQTGSVMWRICQNMU-SREVYHEPSA-N
XLogP1.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.07
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-4-methoxy-5-methylhexa-1,3,5-trien-3-amine
CID 144610850
(3Z)-4-bromohexa-1,3,5-trien-3-amine;ethane
CID 143722331
methyl (1E)-N-(1-aminoethenyl)prop-2-enimidate
CID 176972059
(3Z)-4-amino-3-methoxy-2-methylidenehexa-3,5-dienenitrile
CID 166130684
4-methoxy-5-methyl-3-methylidenehexa-1,4-diene
CID 15914369
ethane;(3E)-4-methoxyhexa-1,3,5-trien-2-amine
CID 170974286
ethane;(2Z)-2-ethenyl-3-methoxy-4-methylpenta-2,4-dien-1-amine
CID 142547594
prop-2-enamide;ruthenium
CID 90254548
2-bromo-1-N-[(3S)-3-methoxybut-1-en-2-yl]penta-2,4-diene-1,3-diamine
CID 174093459
bis(O-methyl carbamothioate);prop-1-ene
CID 175031330
methoxymethane;2-methylbuta-1,3-diene
CID 159763877
methyl N-prop-1-en-2-ylprop-2-enimidate
CID 143198222

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-bromo-3-methoxyhexa-1,3,5-trien-2-amine?
The IUPAC name of (3Z)-4-bromo-3-methoxyhexa-1,3,5-trien-2-amine (CID 166130604) is (3Z)-4-bromo-3-methoxyhexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z)-4-bromo-3-methoxyhexa-1,3,5-trien-2-amine?
The canonical SMILES for (3Z)-4-bromo-3-methoxyhexa-1,3,5-trien-2-amine is C=C/C(Br)=C(/OC)C(=C)N.
What is the InChIKey of (3Z)-4-bromo-3-methoxyhexa-1,3,5-trien-2-amine?
The InChIKey is QTGSVMWRICQNMU-SREVYHEPSA-N. The full InChI is InChI=1S/C7H10BrNO/c1-4-6(8)7(10-3)5(2)9/h4H,1-2,9H2,3H3/b7-6-.
What are the key properties of (3Z)-4-bromo-3-methoxyhexa-1,3,5-trien-2-amine?
(3Z)-4-bromo-3-methoxyhexa-1,3,5-trien-2-amine has a molecular weight of 204.07 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-bromo-3-methoxyhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 166130604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).