(1S)-1-(2-bromo-4-pyridinyl)-3-methylbut-3-en-1-amine

C10H13BrN2 — CID 130987039

IUPAC(1S)-1-(2-bromo-4-pyridinyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1ccnc(Br)c1
InChIInChI=1S/C10H13BrN2/c1-7(2)5-9(12)8-3-4-13-10(11)6-8/h3-4,6,9H,1,5,12H2,2H3/t9-/m0/s1
InChIKeyWOPMXZWSGUBHHQ-VIFPVBQESA-N
MW241.13 g/mol
LogP2.81
Rot. Bonds3

About (1S)-1-(2-bromo-4-pyridinyl)-3-methylbut-3-en-1-amine

(1S)-1-(2-bromo-4-pyridinyl)-3-methylbut-3-en-1-amine (PubChem CID 130987039) has the molecular formula C10H13BrN2 and a molecular weight of 241.13 g/mol. Its IUPAC name is (1S)-1-(2-bromo-4-pyridinyl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-bromo-4-pyridinyl)-3-methylbut-3-en-1-amine
PubChem CID130987039
Molecular FormulaC10H13BrN2
Molecular Weight241.13 g/mol
Exact Mass240.03
IUPAC Name(1S)-1-(2-bromo-4-pyridinyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1ccnc(Br)c1
InChIInChI=1S/C10H13BrN2/c1-7(2)5-9(12)8-3-4-13-10(11)6-8/h3-4,6,9H,1,5,12H2,2H3/t9-/m0/s1
InChIKeyWOPMXZWSGUBHHQ-VIFPVBQESA-N
XLogP2.81
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2-bromo-4-pyridinyl)but-3-en-1-amine
CID 87531117
(1R)-1-(2-bromo-4-pyridinyl)hexan-1-amine;hydrochloride
CID 171203436
(1R)-1-(2-bromo-4-pyridinyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313619
(1S,2R)-1-amino-1-(2-bromo-4-pyridinyl)propan-2-ol
CID 130973088
(1S)-1-(2-bromo-4-pyridinyl)pentane-1,5-diamine;hydrochloride
CID 171222997
4-[(1S)-1-amino-3-methylbut-3-enyl]benzene-1,2-diol;hydrochloride
CID 171217616
(1R)-1-(5-bromo-3-pyridinyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171198685
(1R)-1-(2-bromo-3-pyridinyl)-3-methylbut-3-en-1-amine
CID 130869347
2-(2-bromo-4-pyridinyl)propan-1-amine
CID 87304996
(1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine
CID 131057518
(1S)-3-methyl-1-pyridin-3-ylbut-3-en-1-amine
CID 130868428
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methylphenol
CID 131361575

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-4-pyridinyl)-3-methylbut-3-en-1-amine?
The IUPAC name of (1S)-1-(2-bromo-4-pyridinyl)-3-methylbut-3-en-1-amine (CID 130987039) is (1S)-1-(2-bromo-4-pyridinyl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for (1S)-1-(2-bromo-4-pyridinyl)-3-methylbut-3-en-1-amine?
The canonical SMILES for (1S)-1-(2-bromo-4-pyridinyl)-3-methylbut-3-en-1-amine is C=C(C)C[C@H](N)c1ccnc(Br)c1.
What is the InChIKey of (1S)-1-(2-bromo-4-pyridinyl)-3-methylbut-3-en-1-amine?
The InChIKey is WOPMXZWSGUBHHQ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13BrN2/c1-7(2)5-9(12)8-3-4-13-10(11)6-8/h3-4,6,9H,1,5,12H2,2H3/t9-/m0/s1.
What are the key properties of (1S)-1-(2-bromo-4-pyridinyl)-3-methylbut-3-en-1-amine?
(1S)-1-(2-bromo-4-pyridinyl)-3-methylbut-3-en-1-amine has a molecular weight of 241.13 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromo-4-pyridinyl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 130987039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).