(1E,3E)-1-bromo-3-propan-2-yloxybuta-1,3-diene-1,4-diamine

C7H13BrN2O — CID 144666196

IUPAC(1E,3E)-1-bromo-3-propan-2-yloxybuta-1,3-diene-1,4-diamine
SMILESCC(C)OC(/C=C(\N)Br)=C/N
InChIInChI=1S/C7H13BrN2O/c1-5(2)11-6(4-9)3-7(8)10/h3-5H,9-10H2,1-2H3/b6-4+,7-3-
InChIKeyNCVHOYZVXHUCKG-KUSYPTLRSA-N
MW221.10 g/mol
LogP1.41
Rot. Bonds3

About (1E,3E)-1-bromo-3-propan-2-yloxybuta-1,3-diene-1,4-diamine

(1E,3E)-1-bromo-3-propan-2-yloxybuta-1,3-diene-1,4-diamine (PubChem CID 144666196) has the molecular formula C7H13BrN2O and a molecular weight of 221.10 g/mol. Its IUPAC name is (1E,3E)-1-bromo-3-propan-2-yloxybuta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1E,3E)-1-bromo-3-propan-2-yloxybuta-1,3-diene-1,4-diamine
PubChem CID144666196
Molecular FormulaC7H13BrN2O
Molecular Weight221.10 g/mol
Exact Mass220.02
IUPAC Name(1E,3E)-1-bromo-3-propan-2-yloxybuta-1,3-diene-1,4-diamine
SMILESCC(C)OC(/C=C(\N)Br)=C/N
InChIInChI=1S/C7H13BrN2O/c1-5(2)11-6(4-9)3-7(8)10/h3-5H,9-10H2,1-2H3/b6-4+,7-3-
InChIKeyNCVHOYZVXHUCKG-KUSYPTLRSA-N
XLogP1.41
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.10
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze (1E,3E)-1-bromo-3-propan-2-yloxybuta-1,3-diene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl carbonobromidate
CID 54038908
3-propan-2-yloxypenta-1,3-diene
CID 123296318
(1E,3E)-4-bromo-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine
CID 144665837
azane;propan-2-yl carbamate
CID 172769477
ethane;(3Z,5E)-3-methyl-5-propan-2-yloxyhepta-1,3,5-triene
CID 162765220
(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
CID 139788321
silver;propan-2-amine;propan-2-yl carbamate
CID 172719608
propan-2-yl 3-amino-2-(1,3-dithietan-2-ylidene)-3-oxopropanoate
CID 10399099
3,3-di(propan-2-yloxy)prop-2-enoic acid
CID 151257258
propan-2-yl 3-amino-4-fluorohex-2-enoate
CID 139829368
dipropan-2-yl 2-aminopropanedioate
CID 141226348
propan-2-yl (2S)-2-aminopropanoate
CID 13089460

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-bromo-3-propan-2-yloxybuta-1,3-diene-1,4-diamine?
The IUPAC name of (1E,3E)-1-bromo-3-propan-2-yloxybuta-1,3-diene-1,4-diamine (CID 144666196) is (1E,3E)-1-bromo-3-propan-2-yloxybuta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1E,3E)-1-bromo-3-propan-2-yloxybuta-1,3-diene-1,4-diamine?
The canonical SMILES for (1E,3E)-1-bromo-3-propan-2-yloxybuta-1,3-diene-1,4-diamine is CC(C)OC(/C=C(\N)Br)=C/N.
What is the InChIKey of (1E,3E)-1-bromo-3-propan-2-yloxybuta-1,3-diene-1,4-diamine?
The InChIKey is NCVHOYZVXHUCKG-KUSYPTLRSA-N. The full InChI is InChI=1S/C7H13BrN2O/c1-5(2)11-6(4-9)3-7(8)10/h3-5H,9-10H2,1-2H3/b6-4+,7-3-.
What are the key properties of (1E,3E)-1-bromo-3-propan-2-yloxybuta-1,3-diene-1,4-diamine?
(1E,3E)-1-bromo-3-propan-2-yloxybuta-1,3-diene-1,4-diamine has a molecular weight of 221.10 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-bromo-3-propan-2-yloxybuta-1,3-diene-1,4-diamine is sourced from PubChem (CID 144666196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).