2-bromo-1-N-[(3S)-3-methoxybut-1-en-2-yl]penta-2,4-diene-1,3-diamine

C10H17BrN2O — CID 174093459

IUPAC2-bromo-1-N-[(3S)-3-methoxybut-1-en-2-yl]penta-2,4-diene-1,3-diamine
SMILESC=CC(N)=C(Br)CNC(=C)[C@H](C)OC
InChIInChI=1S/C10H17BrN2O/c1-5-10(12)9(11)6-13-7(2)8(3)14-4/h5,8,13H,1-2,6,12H2,3-4H3/t8-/m0/s1
InChIKeyWGQWOZKXOKJJMT-QMMMGPOBSA-N
MW261.16 g/mol
LogP1.88
Rot. Bonds6

About 2-bromo-1-N-[(3S)-3-methoxybut-1-en-2-yl]penta-2,4-diene-1,3-diamine

2-bromo-1-N-[(3S)-3-methoxybut-1-en-2-yl]penta-2,4-diene-1,3-diamine (PubChem CID 174093459) has the molecular formula C10H17BrN2O and a molecular weight of 261.16 g/mol. Its IUPAC name is 2-bromo-1-N-[(3S)-3-methoxybut-1-en-2-yl]penta-2,4-diene-1,3-diamine.

Molecular Properties

Compound Name2-bromo-1-N-[(3S)-3-methoxybut-1-en-2-yl]penta-2,4-diene-1,3-diamine
PubChem CID174093459
Molecular FormulaC10H17BrN2O
Molecular Weight261.16 g/mol
Exact Mass260.05
IUPAC Name2-bromo-1-N-[(3S)-3-methoxybut-1-en-2-yl]penta-2,4-diene-1,3-diamine
SMILESC=CC(N)=C(Br)CNC(=C)[C@H](C)OC
InChIInChI=1S/C10H17BrN2O/c1-5-10(12)9(11)6-13-7(2)8(3)14-4/h5,8,13H,1-2,6,12H2,3-4H3/t8-/m0/s1
InChIKeyWGQWOZKXOKJJMT-QMMMGPOBSA-N
XLogP1.88
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-[(3S)-3-methoxybut-1-en-2-yl]penta-2,4-diene-1,3-diamine?
The IUPAC name of 2-bromo-1-N-[(3S)-3-methoxybut-1-en-2-yl]penta-2,4-diene-1,3-diamine (CID 174093459) is 2-bromo-1-N-[(3S)-3-methoxybut-1-en-2-yl]penta-2,4-diene-1,3-diamine.
What is the SMILES notation for 2-bromo-1-N-[(3S)-3-methoxybut-1-en-2-yl]penta-2,4-diene-1,3-diamine?
The canonical SMILES for 2-bromo-1-N-[(3S)-3-methoxybut-1-en-2-yl]penta-2,4-diene-1,3-diamine is C=CC(N)=C(Br)CNC(=C)[C@H](C)OC.
What is the InChIKey of 2-bromo-1-N-[(3S)-3-methoxybut-1-en-2-yl]penta-2,4-diene-1,3-diamine?
The InChIKey is WGQWOZKXOKJJMT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17BrN2O/c1-5-10(12)9(11)6-13-7(2)8(3)14-4/h5,8,13H,1-2,6,12H2,3-4H3/t8-/m0/s1.
What are the key properties of 2-bromo-1-N-[(3S)-3-methoxybut-1-en-2-yl]penta-2,4-diene-1,3-diamine?
2-bromo-1-N-[(3S)-3-methoxybut-1-en-2-yl]penta-2,4-diene-1,3-diamine has a molecular weight of 261.16 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-[(3S)-3-methoxybut-1-en-2-yl]penta-2,4-diene-1,3-diamine is sourced from PubChem (CID 174093459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).