2-N-[(6-fluoro-1-benzothiophen-2-yl)methyl]-3-methylbutane-1,2-diamine

C14H19FN2S — CID 106345477

IUPAC2-N-[(6-fluoro-1-benzothiophen-2-yl)methyl]-3-methylbutane-1,2-diamine
SMILESCC(C)C(CN)NCc1cc2ccc(F)cc2s1
InChIInChI=1S/C14H19FN2S/c1-9(2)13(7-16)17-8-12-5-10-3-4-11(15)6-14(10)18-12/h3-6,9,13,17H,7-8,16H2,1-2H3
InChIKeyQFVUPETYHSURNO-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.11
Rot. Bonds5

About 2-N-[(6-fluoro-1-benzothiophen-2-yl)methyl]-3-methylbutane-1,2-diamine

2-N-[(6-fluoro-1-benzothiophen-2-yl)methyl]-3-methylbutane-1,2-diamine (PubChem CID 106345477) has the molecular formula C14H19FN2S and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-N-[(6-fluoro-1-benzothiophen-2-yl)methyl]-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(6-fluoro-1-benzothiophen-2-yl)methyl]-3-methylbutane-1,2-diamine
PubChem CID106345477
Molecular FormulaC14H19FN2S
Molecular Weight266.38 g/mol
Exact Mass266.13
IUPAC Name2-N-[(6-fluoro-1-benzothiophen-2-yl)methyl]-3-methylbutane-1,2-diamine
SMILESCC(C)C(CN)NCc1cc2ccc(F)cc2s1
InChIInChI=1S/C14H19FN2S/c1-9(2)13(7-16)17-8-12-5-10-3-4-11(15)6-14(10)18-12/h3-6,9,13,17H,7-8,16H2,1-2H3
InChIKeyQFVUPETYHSURNO-UHFFFAOYSA-N
XLogP3.11
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
CID 81105075
N-[(6-bromo-1-benzothiophen-2-yl)methyl]propan-2-amine
CID 117179882
2-N-[(3,5-difluorophenyl)methyl]-3-methylbutane-1,2-diamine
CID 106345506
6-fluoro-1-benzothiophen-2-amine
CID 82597319
1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-amine
CID 105017408
1-(6-fluoro-1-benzothiophen-2-yl)propan-1-amine
CID 114979546
2-(6-fluoro-1-benzothiophen-2-yl)propan-1-ol
CID 117122437
6-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-1-benzothiophene-2-carboxamide
CID 81104873
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104472
3-methyl-2-N-[(5-methylfuran-3-yl)methyl]butane-1,2-diamine
CID 106345441
1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-propan-2-ylurea
CID 60562795
6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 81105182

Frequently Asked Questions

What is the IUPAC name of 2-N-[(6-fluoro-1-benzothiophen-2-yl)methyl]-3-methylbutane-1,2-diamine?
The IUPAC name of 2-N-[(6-fluoro-1-benzothiophen-2-yl)methyl]-3-methylbutane-1,2-diamine (CID 106345477) is 2-N-[(6-fluoro-1-benzothiophen-2-yl)methyl]-3-methylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[(6-fluoro-1-benzothiophen-2-yl)methyl]-3-methylbutane-1,2-diamine?
The canonical SMILES for 2-N-[(6-fluoro-1-benzothiophen-2-yl)methyl]-3-methylbutane-1,2-diamine is CC(C)C(CN)NCc1cc2ccc(F)cc2s1.
What is the InChIKey of 2-N-[(6-fluoro-1-benzothiophen-2-yl)methyl]-3-methylbutane-1,2-diamine?
The InChIKey is QFVUPETYHSURNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2S/c1-9(2)13(7-16)17-8-12-5-10-3-4-11(15)6-14(10)18-12/h3-6,9,13,17H,7-8,16H2,1-2H3.
What are the key properties of 2-N-[(6-fluoro-1-benzothiophen-2-yl)methyl]-3-methylbutane-1,2-diamine?
2-N-[(6-fluoro-1-benzothiophen-2-yl)methyl]-3-methylbutane-1,2-diamine has a molecular weight of 266.38 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(6-fluoro-1-benzothiophen-2-yl)methyl]-3-methylbutane-1,2-diamine is sourced from PubChem (CID 106345477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).