1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine

C14H17BrClNO — CID 113403702

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
SMILESClCC1(CNCc2cc(Br)cc3c2OCC3)CC1
InChIInChI=1S/C14H17BrClNO/c15-12-5-10-1-4-18-13(10)11(6-12)7-17-9-14(8-16)2-3-14/h5-6,17H,1-4,7-9H2
InChIKeyLTVDKTHFYIURNL-UHFFFAOYSA-N
MW330.65 g/mol
LogP3.49
Rot. Bonds5

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine (PubChem CID 113403702) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
PubChem CID113403702
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
SMILESClCC1(CNCc2cc(Br)cc3c2OCC3)CC1
InChIInChI=1S/C14H17BrClNO/c15-12-5-10-1-4-18-13(10)11(6-12)7-17-9-14(8-16)2-3-14/h5-6,17H,1-4,7-9H2
InChIKeyLTVDKTHFYIURNL-UHFFFAOYSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine 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

2-[1-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114750055
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine
CID 106844878
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4-chlorothiophen-2-yl)methyl]methanamine
CID 104702251
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cycloheptylmethanamine
CID 104702152
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
CID 102837382
3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol
CID 113403290
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113449648
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol
CID 113403288
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113449635
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529509
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113381750
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 104702462

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine (CID 113403702) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine is ClCC1(CNCc2cc(Br)cc3c2OCC3)CC1.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine?
The InChIKey is LTVDKTHFYIURNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c15-12-5-10-1-4-18-13(10)11(6-12)7-17-9-14(8-16)2-3-14/h5-6,17H,1-4,7-9H2.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine has a molecular weight of 330.65 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine is sourced from PubChem (CID 113403702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).