N-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine

C14H19BrINO — CID 114032806

IUPACN-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1I)C1CCOC1
InChIInChI=1S/C14H19BrINO/c1-2-6-17-14(10-5-7-18-9-10)12-8-11(15)3-4-13(12)16/h3-4,8,10,14,17H,2,5-7,9H2,1H3
InChIKeyMWGCGNYLHRBIJI-UHFFFAOYSA-N
MW424.12 g/mol
LogP4.13
Rot. Bonds5

About N-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine

N-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine (PubChem CID 114032806) has the molecular formula C14H19BrINO and a molecular weight of 424.12 g/mol. Its IUPAC name is N-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine
PubChem CID114032806
Molecular FormulaC14H19BrINO
Molecular Weight424.12 g/mol
Exact Mass422.97
IUPAC NameN-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1I)C1CCOC1
InChIInChI=1S/C14H19BrINO/c1-2-6-17-14(10-5-7-18-9-10)12-8-11(15)3-4-13(12)16/h3-4,8,10,14,17H,2,5-7,9H2,1H3
InChIKeyMWGCGNYLHRBIJI-UHFFFAOYSA-N
XLogP4.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.12
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]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-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107138915
N-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 107138948
N-[(2,3-dichlorophenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 65330313
N-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine
CID 102754281
N-[cyclopropyl-(2,4-dibromophenyl)methyl]propan-1-amine
CID 107946084
N-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methyl]propan-1-amine
CID 61276689
N-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine
CID 81142151
N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 115855995
N-[(2,5-dibromophenyl)-(4-ethylcyclohexyl)methyl]propan-1-amine
CID 104990870
N-[1-(5-bromo-2-fluorophenyl)-2-(oxolan-3-yl)ethyl]propan-1-amine
CID 103987477
N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115855832
N-[(2,6-difluoro-3-methylphenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 82822964

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine (CID 114032806) is N-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)ccc1I)C1CCOC1.
What is the InChIKey of N-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine?
The InChIKey is MWGCGNYLHRBIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrINO/c1-2-6-17-14(10-5-7-18-9-10)12-8-11(15)3-4-13(12)16/h3-4,8,10,14,17H,2,5-7,9H2,1H3.
What are the key properties of N-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine?
N-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine has a molecular weight of 424.12 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 114032806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).