N-[(3-cyclopropyl-7-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine

C15H18FNS — CID 114378106

IUPACN-[(3-cyclopropyl-7-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNCc1sc2c(F)cccc2c1C1CC1
InChIInChI=1S/C15H18FNS/c1-2-8-17-9-13-14(10-6-7-10)11-4-3-5-12(16)15(11)18-13/h3-5,10,17H,2,6-9H2,1H3
InChIKeyQWBMMSOJORBPEQ-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.42
Rot. Bonds5

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

N-[(3-cyclopropyl-7-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine (PubChem CID 114378106) has the molecular formula C15H18FNS and a molecular weight of 263.38 g/mol. Its IUPAC name is N-[(3-cyclopropyl-7-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-cyclopropyl-7-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine
PubChem CID114378106
Molecular FormulaC15H18FNS
Molecular Weight263.38 g/mol
Exact Mass263.11
IUPAC NameN-[(3-cyclopropyl-7-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNCc1sc2c(F)cccc2c1C1CC1
InChIInChI=1S/C15H18FNS/c1-2-8-17-9-13-14(10-6-7-10)11-4-3-5-12(16)15(11)18-13/h3-5,10,17H,2,6-9H2,1H3
InChIKeyQWBMMSOJORBPEQ-UHFFFAOYSA-N
XLogP4.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.42
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-[[2-(2-chloro-6-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367369
N-[(3-cyclopropyl-7-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114376967
N-[[4-cyclopropyl-2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367335
N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine
CID 114378235
N-[(3-cyclopropyl-4,7-difluoro-1-benzothiophen-2-yl)methyl]cyclopropanamine
CID 114378324
N-[(7-methoxy-3-propyl-1-benzothiophen-2-yl)methyl]propan-1-amine
CID 114378379
N-[[4-cyclopropyl-2-(4-fluoro-3-methylphenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367361
N-[[4-cyclopropyl-2-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367341
N-[(3-cyclopropyl-5-fluoro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114375397
N-[(3-cyclopropyl-6-fluoro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 102972365
N-[[4-cyclopropyl-2-(3,5-difluorophenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367354
1-[7-fluoro-3-(2-methylpropyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 114378104

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyl-7-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-cyclopropyl-7-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine (CID 114378106) is N-[(3-cyclopropyl-7-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-cyclopropyl-7-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-cyclopropyl-7-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine is CCCNCc1sc2c(F)cccc2c1C1CC1.
What is the InChIKey of N-[(3-cyclopropyl-7-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is QWBMMSOJORBPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNS/c1-2-8-17-9-13-14(10-6-7-10)11-4-3-5-12(16)15(11)18-13/h3-5,10,17H,2,6-9H2,1H3.
What are the key properties of N-[(3-cyclopropyl-7-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine?
N-[(3-cyclopropyl-7-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 263.38 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropyl-7-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 114378106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).