(1R,2S)-1-(6-bromo-2-pyridinyl)-3-methylbutane-1,2-diamine

C10H16BrN3 — CID 131122744

IUPAC(1R,2S)-1-(6-bromo-2-pyridinyl)-3-methylbutane-1,2-diamine
SMILESCC(C)[C@H](N)[C@@H](N)c1cccc(Br)n1
InChIInChI=1S/C10H16BrN3/c1-6(2)9(12)10(13)7-4-3-5-8(11)14-7/h3-6,9-10H,12-13H2,1-2H3/t9-,10-/m0/s1
InChIKeyQYBXHIQIGAPXFZ-UWVGGRQHSA-N
MW258.16 g/mol
LogP1.83
Rot. Bonds3

About (1R,2S)-1-(6-bromo-2-pyridinyl)-3-methylbutane-1,2-diamine

(1R,2S)-1-(6-bromo-2-pyridinyl)-3-methylbutane-1,2-diamine (PubChem CID 131122744) has the molecular formula C10H16BrN3 and a molecular weight of 258.16 g/mol. Its IUPAC name is (1R,2S)-1-(6-bromo-2-pyridinyl)-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name(1R,2S)-1-(6-bromo-2-pyridinyl)-3-methylbutane-1,2-diamine
PubChem CID131122744
Molecular FormulaC10H16BrN3
Molecular Weight258.16 g/mol
Exact Mass257.05
IUPAC Name(1R,2S)-1-(6-bromo-2-pyridinyl)-3-methylbutane-1,2-diamine
SMILESCC(C)[C@H](N)[C@@H](N)c1cccc(Br)n1
InChIInChI=1S/C10H16BrN3/c1-6(2)9(12)10(13)7-4-3-5-8(11)14-7/h3-6,9-10H,12-13H2,1-2H3/t9-,10-/m0/s1
InChIKeyQYBXHIQIGAPXFZ-UWVGGRQHSA-N
XLogP1.83
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-1-(6-bromo-2-pyridinyl)propane-1,2-diamine
CID 130806151
(1R)-1-(6-bromo-2-pyridinyl)-2-methylbutan-1-amine
CID 130835904
[(1S)-1-(6-bromo-2-pyridinyl)ethyl]azanium
CID 140601962
(1R)-1-(6-bromo-2-pyridinyl)-3-methylbutan-1-amine;hydrochloride
CID 171203397
(1S)-1-(6-bromo-2-pyridinyl)prop-2-en-1-amine;hydrochloride
CID 171222960
(2R,3S)-3-amino-3-(6-bromo-2-pyridinyl)-2-hydroxypropanoic acid
CID 131029134
(1R)-1-(6-bromo-2-pyridinyl)-4-methylpentan-1-amine;hydrochloride
CID 171203416
ethyl (3R)-3-amino-3-(6-bromo-2-pyridinyl)-2-fluoropropanoate
CID 171240797
2-amino-2-(6-bromo-2-pyridinyl)ethanol;hydrochloride
CID 121347573
(1S)-1-(6-bromo-2-pyridinyl)propane-1,3-diamine;hydrochloride
CID 171222954
(1R)-1-(6-bromo-2-pyridinyl)-2-methylsulfonylethanamine
CID 130606678
(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethanamine
CID 130873902

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(6-bromo-2-pyridinyl)-3-methylbutane-1,2-diamine?
The IUPAC name of (1R,2S)-1-(6-bromo-2-pyridinyl)-3-methylbutane-1,2-diamine (CID 131122744) is (1R,2S)-1-(6-bromo-2-pyridinyl)-3-methylbutane-1,2-diamine.
What is the SMILES notation for (1R,2S)-1-(6-bromo-2-pyridinyl)-3-methylbutane-1,2-diamine?
The canonical SMILES for (1R,2S)-1-(6-bromo-2-pyridinyl)-3-methylbutane-1,2-diamine is CC(C)[C@H](N)[C@@H](N)c1cccc(Br)n1.
What is the InChIKey of (1R,2S)-1-(6-bromo-2-pyridinyl)-3-methylbutane-1,2-diamine?
The InChIKey is QYBXHIQIGAPXFZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H16BrN3/c1-6(2)9(12)10(13)7-4-3-5-8(11)14-7/h3-6,9-10H,12-13H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (1R,2S)-1-(6-bromo-2-pyridinyl)-3-methylbutane-1,2-diamine?
(1R,2S)-1-(6-bromo-2-pyridinyl)-3-methylbutane-1,2-diamine has a molecular weight of 258.16 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(6-bromo-2-pyridinyl)-3-methylbutane-1,2-diamine is sourced from PubChem (CID 131122744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).