N-benzyl-N-(2-bromoethyl)oxolan-3-amine

C13H18BrNO — CID 80680161

IUPACN-benzyl-N-(2-bromoethyl)oxolan-3-amine
SMILESBrCCN(Cc1ccccc1)C1CCOC1
InChIInChI=1S/C13H18BrNO/c14-7-8-15(13-6-9-16-11-13)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKeyNFSFGKAYUVQMRD-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.67
Rot. Bonds5

About N-benzyl-N-(2-bromoethyl)oxolan-3-amine

N-benzyl-N-(2-bromoethyl)oxolan-3-amine (PubChem CID 80680161) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is N-benzyl-N-(2-bromoethyl)oxolan-3-amine.

Molecular Properties

Compound NameN-benzyl-N-(2-bromoethyl)oxolan-3-amine
PubChem CID80680161
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC NameN-benzyl-N-(2-bromoethyl)oxolan-3-amine
SMILESBrCCN(Cc1ccccc1)C1CCOC1
InChIInChI=1S/C13H18BrNO/c14-7-8-15(13-6-9-16-11-13)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKeyNFSFGKAYUVQMRD-UHFFFAOYSA-N
XLogP2.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-benzyl-N-methyloxolan-3-amine
CID 178043856
N'-benzyl-N'-(oxan-4-yl)ethane-1,2-diamine
CID 63937836
N-(2-phenylethyl)-N-[(2,4,5-trichlorophenyl)methyl]oxolan-3-amine
CID 166372549
N-[(3-aminophenyl)methyl]-N-propyloxolan-3-amine
CID 63559150
N-[(2,3-dimethylimidazol-4-yl)methyl]-N-(2-phenylethyl)oxolan-3-amine
CID 154764146
N-benzyl-N-(oxolan-3-yl)ethenesulfonamide
CID 167974563
N,N-dibenzylcyclobutanamine
CID 70822586
N-(2-bromoethyl)-N-(pyridin-4-ylmethyl)cyclobutanamine
CID 102861074
N-[(3R)-oxolan-3-yl]-N-(2-phenylethyl)cyclopropanecarboxamide
CID 97015367
N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine
CID 102860788
N-ethyl-2-[oxolan-3-yl(2-phenylethyl)amino]acetamide
CID 71859131
N-[(4-aminophenyl)methyl]-N-propyloxan-3-amine
CID 107135005

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-bromoethyl)oxolan-3-amine?
The IUPAC name of N-benzyl-N-(2-bromoethyl)oxolan-3-amine (CID 80680161) is N-benzyl-N-(2-bromoethyl)oxolan-3-amine.
What is the SMILES notation for N-benzyl-N-(2-bromoethyl)oxolan-3-amine?
The canonical SMILES for N-benzyl-N-(2-bromoethyl)oxolan-3-amine is BrCCN(Cc1ccccc1)C1CCOC1.
What is the InChIKey of N-benzyl-N-(2-bromoethyl)oxolan-3-amine?
The InChIKey is NFSFGKAYUVQMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c14-7-8-15(13-6-9-16-11-13)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2.
What are the key properties of N-benzyl-N-(2-bromoethyl)oxolan-3-amine?
N-benzyl-N-(2-bromoethyl)oxolan-3-amine has a molecular weight of 284.20 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-bromoethyl)oxolan-3-amine is sourced from PubChem (CID 80680161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).