4-bromo-N-(oxan-2-ylmethyl)butan-1-amine

C10H20BrNO — CID 106844706

IUPAC4-bromo-N-(oxan-2-ylmethyl)butan-1-amine
SMILESBrCCCCNCC1CCCCO1
InChIInChI=1S/C10H20BrNO/c11-6-2-3-7-12-9-10-5-1-4-8-13-10/h10,12H,1-9H2
InChIKeyOAEVPSORMNJZBU-UHFFFAOYSA-N
MW250.18 g/mol
LogP2.32
Rot. Bonds6

About 4-bromo-N-(oxan-2-ylmethyl)butan-1-amine

4-bromo-N-(oxan-2-ylmethyl)butan-1-amine (PubChem CID 106844706) has the molecular formula C10H20BrNO and a molecular weight of 250.18 g/mol. Its IUPAC name is 4-bromo-N-(oxan-2-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name4-bromo-N-(oxan-2-ylmethyl)butan-1-amine
PubChem CID106844706
Molecular FormulaC10H20BrNO
Molecular Weight250.18 g/mol
Exact Mass249.07
IUPAC Name4-bromo-N-(oxan-2-ylmethyl)butan-1-amine
SMILESBrCCCCNCC1CCCCO1
InChIInChI=1S/C10H20BrNO/c11-6-2-3-7-12-9-10-5-1-4-8-13-10/h10,12H,1-9H2
InChIKeyOAEVPSORMNJZBU-UHFFFAOYSA-N
XLogP2.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-(oxan-2-ylmethyl)propane-1,3-diamine
CID 62834649
5-methyl-N-(oxan-2-ylmethyl)hexan-1-amine
CID 115325674
N-(oxan-2-ylmethyl)propan-1-amine
CID 13288217
3-cyclopentyl-N-(oxolan-2-ylmethyl)propan-1-amine
CID 60985345
3-ethoxy-N-(oxan-2-ylmethyl)propan-1-amine
CID 43403648
4-(oxan-2-ylmethylamino)butanoic acid
CID 43473562
N'-tert-butyl-N-(oxan-2-ylmethyl)propane-1,3-diamine
CID 60694368
3-cyclohexyl-N-(oxolan-2-ylmethyl)propan-1-amine
CID 60985486
3-butoxy-N-(oxan-2-ylmethyl)propan-1-amine
CID 115574364
3-cyclopropyl-N-(oxolan-2-ylmethyl)propan-1-amine
CID 102551342
3,3,3-trifluoro-N-(oxan-2-ylmethyl)propan-1-amine
CID 63226004
N-butyl-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 54806845

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(oxan-2-ylmethyl)butan-1-amine?
The IUPAC name of 4-bromo-N-(oxan-2-ylmethyl)butan-1-amine (CID 106844706) is 4-bromo-N-(oxan-2-ylmethyl)butan-1-amine.
What is the SMILES notation for 4-bromo-N-(oxan-2-ylmethyl)butan-1-amine?
The canonical SMILES for 4-bromo-N-(oxan-2-ylmethyl)butan-1-amine is BrCCCCNCC1CCCCO1.
What is the InChIKey of 4-bromo-N-(oxan-2-ylmethyl)butan-1-amine?
The InChIKey is OAEVPSORMNJZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO/c11-6-2-3-7-12-9-10-5-1-4-8-13-10/h10,12H,1-9H2.
What are the key properties of 4-bromo-N-(oxan-2-ylmethyl)butan-1-amine?
4-bromo-N-(oxan-2-ylmethyl)butan-1-amine has a molecular weight of 250.18 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(oxan-2-ylmethyl)butan-1-amine is sourced from PubChem (CID 106844706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).