N-[(4-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine

C16H20BrNO — CID 107287762

IUPACN-[(4-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNCc1oc2c(C)ccc(Br)c2c1C1CC1
InChIInChI=1S/C16H20BrNO/c1-3-8-18-9-13-14(11-5-6-11)15-12(17)7-4-10(2)16(15)19-13/h4,7,11,18H,3,5-6,8-9H2,1-2H3
InChIKeyMNMJAMXCTDSPBO-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.88
Rot. Bonds5

About N-[(4-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine

N-[(4-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine (PubChem CID 107287762) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is N-[(4-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
PubChem CID107287762
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC NameN-[(4-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNCc1oc2c(C)ccc(Br)c2c1C1CC1
InChIInChI=1S/C16H20BrNO/c1-3-8-18-9-13-14(11-5-6-11)15-12(17)7-4-10(2)16(15)19-13/h4,7,11,18H,3,5-6,8-9H2,1-2H3
InChIKeyMNMJAMXCTDSPBO-UHFFFAOYSA-N
XLogP4.88
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-cyclopropyl-7-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114376967
N-[(3-cyclopropyl-4,6,7-trimethyl-1-benzofuran-2-yl)methyl]ethanamine
CID 114375721
N-[(5-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 114377311
N-[(3-cyclopropyl-5-fluoro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114375397
N-[(5-bromo-3-cyclopropyl-4,6-dimethyl-1-benzofuran-2-yl)methyl]ethanamine
CID 107727469
(4-bromo-7-chloro-3-cyclopropyl-1-benzofuran-2-yl)methanamine
CID 114377361
N-[(4-fluoro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 102990738
(4-bromo-7-methyl-3-propyl-1-benzofuran-2-yl)methanamine
CID 107287741
N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine
CID 114377531
N-[(7-bromo-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 81050088
N-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 107662984
1-(7-bromo-5-chloro-3-cyclopropyl-4-fluoro-1-benzofuran-2-yl)-N-methylmethanamine
CID 114042910

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine (CID 107287762) is N-[(4-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine is CCCNCc1oc2c(C)ccc(Br)c2c1C1CC1.
What is the InChIKey of N-[(4-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine?
The InChIKey is MNMJAMXCTDSPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-3-8-18-9-13-14(11-5-6-11)15-12(17)7-4-10(2)16(15)19-13/h4,7,11,18H,3,5-6,8-9H2,1-2H3.
What are the key properties of N-[(4-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine?
N-[(4-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine has a molecular weight of 322.25 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 107287762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).