3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine

C12H18BrNO — CID 130537244

IUPAC3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine
SMILESBrCCCNCCOCc1ccccc1
InChIInChI=1S/C12H18BrNO/c13-7-4-8-14-9-10-15-11-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2
InChIKeyNJQFJIPNSDXFAH-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.58
Rot. Bonds8

About 3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine

3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine (PubChem CID 130537244) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine.

Molecular Properties

Compound Name3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine
PubChem CID130537244
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine
SMILESBrCCCNCCOCc1ccccc1
InChIInChI=1S/C12H18BrNO/c13-7-4-8-14-9-10-15-11-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2
InChIKeyNJQFJIPNSDXFAH-UHFFFAOYSA-N
XLogP2.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.58
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'}

Analyze 3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(2-phenylmethoxyethyl)propane-1,3-diamine
CID 130536795
4-ethoxy-N-(2-phenylmethoxyethyl)butan-1-amine
CID 62564980
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
N-(2-phenylmethoxyethyl)hex-5-en-1-amine
CID 130560876
2-cyclopropyl-N-(2-phenylmethoxyethyl)ethanamine
CID 130536828
N-(cyclopropylmethyl)-2-phenylmethoxyethanamine
CID 62566316
3-[[4-[(2-phenylmethoxyethylamino)methyl]cyclohexyl]methylamino]propan-1-ol
CID 67960829
4-bromo-N-phenylmethoxybutan-1-amine
CID 71377323
3-(4-phenylmethoxybutylamino)propanenitrile
CID 130774544
4-bromo-N-(3-phenylpropyl)butan-1-amine
CID 106844820
4-bromo-N-(2-phenoxyethyl)butan-1-amine
CID 106844867

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine?
The IUPAC name of 3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine (CID 130537244) is 3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine.
What is the SMILES notation for 3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine?
The canonical SMILES for 3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine is BrCCCNCCOCc1ccccc1.
What is the InChIKey of 3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine?
The InChIKey is NJQFJIPNSDXFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c13-7-4-8-14-9-10-15-11-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2.
What are the key properties of 3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine?
3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine has a molecular weight of 272.19 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-phenylmethoxyethyl)propan-1-amine is sourced from PubChem (CID 130537244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).