N-[(3S)-3-bromo-2-methylbutyl]oxan-4-amine

C10H20BrNO — CID 147170571

IUPACN-[(3S)-3-bromo-2-methylbutyl]oxan-4-amine
SMILESCC(CNC1CCOCC1)[C@H](C)Br
InChIInChI=1S/C10H20BrNO/c1-8(9(2)11)7-12-10-3-5-13-6-4-10/h8-10,12H,3-7H2,1-2H3/t8?,9-/m0/s1
InChIKeyBXPZMDLYXBOHQE-GKAPJAKFSA-N
MW250.18 g/mol
LogP2.17
Rot. Bonds4

About N-[(3S)-3-bromo-2-methylbutyl]oxan-4-amine

N-[(3S)-3-bromo-2-methylbutyl]oxan-4-amine (PubChem CID 147170571) has the molecular formula C10H20BrNO and a molecular weight of 250.18 g/mol. Its IUPAC name is N-[(3S)-3-bromo-2-methylbutyl]oxan-4-amine.

Molecular Properties

Compound NameN-[(3S)-3-bromo-2-methylbutyl]oxan-4-amine
PubChem CID147170571
Molecular FormulaC10H20BrNO
Molecular Weight250.18 g/mol
Exact Mass249.07
IUPAC NameN-[(3S)-3-bromo-2-methylbutyl]oxan-4-amine
SMILESCC(CNC1CCOCC1)[C@H](C)Br
InChIInChI=1S/C10H20BrNO/c1-8(9(2)11)7-12-10-3-5-13-6-4-10/h8-10,12H,3-7H2,1-2H3/t8?,9-/m0/s1
InChIKeyBXPZMDLYXBOHQE-GKAPJAKFSA-N
XLogP2.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-bromo-2-methylbutyl]oxan-4-amine?
The IUPAC name of N-[(3S)-3-bromo-2-methylbutyl]oxan-4-amine (CID 147170571) is N-[(3S)-3-bromo-2-methylbutyl]oxan-4-amine.
What is the SMILES notation for N-[(3S)-3-bromo-2-methylbutyl]oxan-4-amine?
The canonical SMILES for N-[(3S)-3-bromo-2-methylbutyl]oxan-4-amine is CC(CNC1CCOCC1)[C@H](C)Br.
What is the InChIKey of N-[(3S)-3-bromo-2-methylbutyl]oxan-4-amine?
The InChIKey is BXPZMDLYXBOHQE-GKAPJAKFSA-N. The full InChI is InChI=1S/C10H20BrNO/c1-8(9(2)11)7-12-10-3-5-13-6-4-10/h8-10,12H,3-7H2,1-2H3/t8?,9-/m0/s1.
What are the key properties of N-[(3S)-3-bromo-2-methylbutyl]oxan-4-amine?
N-[(3S)-3-bromo-2-methylbutyl]oxan-4-amine has a molecular weight of 250.18 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-bromo-2-methylbutyl]oxan-4-amine is sourced from PubChem (CID 147170571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).