(1E)-2-bromo-N,N-dimethylbuta-1,3-dien-1-amine

C6H10BrN — CID 153037895

IUPAC(1E)-2-bromo-N,N-dimethylbuta-1,3-dien-1-amine
SMILESC=C/C(Br)=C\N(C)C
InChIInChI=1S/C6H10BrN/c1-4-6(7)5-8(2)3/h4-5H,1H2,2-3H3/b6-5+
InChIKeyVFCPNAMIKYUOTH-AATRIKPKSA-N
MW176.06 g/mol
LogP1.97
Rot. Bonds2

About (1E)-2-bromo-N,N-dimethylbuta-1,3-dien-1-amine

(1E)-2-bromo-N,N-dimethylbuta-1,3-dien-1-amine (PubChem CID 153037895) has the molecular formula C6H10BrN and a molecular weight of 176.06 g/mol. Its IUPAC name is (1E)-2-bromo-N,N-dimethylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-2-bromo-N,N-dimethylbuta-1,3-dien-1-amine
PubChem CID153037895
Molecular FormulaC6H10BrN
Molecular Weight176.06 g/mol
Exact Mass175.00
IUPAC Name(1E)-2-bromo-N,N-dimethylbuta-1,3-dien-1-amine
SMILESC=C/C(Br)=C\N(C)C
InChIInChI=1S/C6H10BrN/c1-4-6(7)5-8(2)3/h4-5H,1H2,2-3H3/b6-5+
InChIKeyVFCPNAMIKYUOTH-AATRIKPKSA-N
XLogP1.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.06
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1E)-2-bromobuta-1,3-dienyl]-1,2,2-trimethylhydrazine
CID 129156946
N,N-dimethylethenamine;hydron
CID 174680801
N-[(1E)-2-bromobuta-1,3-dienyl]-1-hydrazinyl-N'-methoxy-N,N'-dimethylmethanediamine
CID 139418271
[(Z)-2-bromo-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate
CID 71601971
(E)-1-bromo-N,N',N'-trimethylethene-1,2-diamine
CID 131978464
N,N-dimethylethenamine;ethane-1,2-diol
CID 88731218
(1Z)-2-bromo-1-iodobuta-1,3-diene
CID 23262778
(2E,4E)-4-bromo-5-(dimethylamino)-2-formylpenta-2,4-dienoic acid
CID 135176385
3-bromo-7-fluoro-5-methylhepta-1,3,5-triene
CID 123150055
(Z)-1-(dimethylamino)-3,3-dimethylbut-1-en-2-ol
CID 165157103
1-bromo-N-ethenyl-N-methylethenamine
CID 123261561
N,N,2,4-tetramethyl-3-methylidenepent-1-en-1-amine
CID 123516073

Frequently Asked Questions

What is the IUPAC name of (1E)-2-bromo-N,N-dimethylbuta-1,3-dien-1-amine?
The IUPAC name of (1E)-2-bromo-N,N-dimethylbuta-1,3-dien-1-amine (CID 153037895) is (1E)-2-bromo-N,N-dimethylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-2-bromo-N,N-dimethylbuta-1,3-dien-1-amine?
The canonical SMILES for (1E)-2-bromo-N,N-dimethylbuta-1,3-dien-1-amine is C=C/C(Br)=C\N(C)C.
What is the InChIKey of (1E)-2-bromo-N,N-dimethylbuta-1,3-dien-1-amine?
The InChIKey is VFCPNAMIKYUOTH-AATRIKPKSA-N. The full InChI is InChI=1S/C6H10BrN/c1-4-6(7)5-8(2)3/h4-5H,1H2,2-3H3/b6-5+.
What are the key properties of (1E)-2-bromo-N,N-dimethylbuta-1,3-dien-1-amine?
(1E)-2-bromo-N,N-dimethylbuta-1,3-dien-1-amine has a molecular weight of 176.06 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-bromo-N,N-dimethylbuta-1,3-dien-1-amine is sourced from PubChem (CID 153037895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).