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

C16H22FNO — CID 102990738

IUPACN-[(4-fluoro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNCc1oc2c(C)ccc(F)c2c1C(C)C
InChIInChI=1S/C16H22FNO/c1-5-8-18-9-13-14(10(2)3)15-12(17)7-6-11(4)16(15)19-13/h6-7,10,18H,5,8-9H2,1-4H3
InChIKeyBXRMNDXQWOPKAG-UHFFFAOYSA-N
MW263.36 g/mol
LogP4.50
Rot. Bonds5

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

N-[(4-fluoro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine (PubChem CID 102990738) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is N-[(4-fluoro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-fluoro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
PubChem CID102990738
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC NameN-[(4-fluoro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNCc1oc2c(C)ccc(F)c2c1C(C)C
InChIInChI=1S/C16H22FNO/c1-5-8-18-9-13-14(10(2)3)15-12(17)7-6-11(4)16(15)19-13/h6-7,10,18H,5,8-9H2,1-4H3
InChIKeyBXRMNDXQWOPKAG-UHFFFAOYSA-N
XLogP4.50
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 54.50
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-[[7-methyl-3,4-di(propan-2-yl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114377113
N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114377730
N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine
CID 114377531
N-[(7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114377094
N-[(7-chloro-4-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine
CID 114376933
N-[[7-methyl-3,4-di(propan-2-yl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114377137
N-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine
CID 114377274
1-(4-fluoro-3,7-dimethyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 102990740
N-[(7-methoxy-5-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114375018
N-[(3-propan-2-yl-7-propoxy-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114376818
N-[[4-fluoro-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]cyclopropanamine
CID 102990769
N-[(4-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 107287762

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-fluoro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine (CID 102990738) is N-[(4-fluoro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-fluoro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-fluoro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine is CCCNCc1oc2c(C)ccc(F)c2c1C(C)C.
What is the InChIKey of N-[(4-fluoro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine?
The InChIKey is BXRMNDXQWOPKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO/c1-5-8-18-9-13-14(10(2)3)15-12(17)7-6-11(4)16(15)19-13/h6-7,10,18H,5,8-9H2,1-4H3.
What are the key properties of N-[(4-fluoro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine?
N-[(4-fluoro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine has a molecular weight of 263.36 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 102990738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).