1-(7-methoxynaphthalen-1-yl)-4-methylsulfonylbutan-2-amine

C16H21NO3S — CID 115506223

IUPAC1-(7-methoxynaphthalen-1-yl)-4-methylsulfonylbutan-2-amine
SMILESCOc1ccc2cccc(CC(N)CCS(C)(=O)=O)c2c1
InChIInChI=1S/C16H21NO3S/c1-20-15-7-6-12-4-3-5-13(16(12)11-15)10-14(17)8-9-21(2,18)19/h3-7,11,14H,8-10,17H2,1-2H3
InChIKeyBDLAIWAJOAIGST-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.15
Rot. Bonds6

About 1-(7-methoxynaphthalen-1-yl)-4-methylsulfonylbutan-2-amine

1-(7-methoxynaphthalen-1-yl)-4-methylsulfonylbutan-2-amine (PubChem CID 115506223) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(7-methoxynaphthalen-1-yl)-4-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(7-methoxynaphthalen-1-yl)-4-methylsulfonylbutan-2-amine
PubChem CID115506223
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name1-(7-methoxynaphthalen-1-yl)-4-methylsulfonylbutan-2-amine
SMILESCOc1ccc2cccc(CC(N)CCS(C)(=O)=O)c2c1
InChIInChI=1S/C16H21NO3S/c1-20-15-7-6-12-4-3-5-13(16(12)11-15)10-14(17)8-9-21(2,18)19/h3-7,11,14H,8-10,17H2,1-2H3
InChIKeyBDLAIWAJOAIGST-UHFFFAOYSA-N
XLogP2.15
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-methoxynaphthalen-1-yl)hept-6-en-2-amine
CID 115506237
1-(7-methoxynaphthalen-1-yl)-3-propan-2-yloxypropan-2-amine
CID 115506207
1-(7-methoxynaphthalen-1-yl)-3-thiophen-2-ylpropan-2-amine
CID 115506200
1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine
CID 62600844
4-(6-methoxynaphthalen-1-yl)butane-1,3-diamine
CID 57131383
1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-amine
CID 115506222
1-cyclopropyl-2-(7-methoxynaphthalen-1-yl)ethanamine
CID 115506198
1-(3-bromothiophen-2-yl)-2-(7-methoxynaphthalen-1-yl)ethanamine
CID 115506218
[1-(7-methoxynaphthalen-1-yl)-3,3-dimethylbutan-2-yl]hydrazine
CID 105260340
[5-methoxy-1-(7-methoxynaphthalen-1-yl)pentan-2-yl]hydrazine
CID 105260335
1-(furan-3-yl)-2-(7-methoxynaphthalen-1-yl)ethanamine
CID 115506225
1-(7-methoxynaphthalen-1-yl)-6-methylheptan-2-ol
CID 83148133

Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxynaphthalen-1-yl)-4-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(7-methoxynaphthalen-1-yl)-4-methylsulfonylbutan-2-amine (CID 115506223) is 1-(7-methoxynaphthalen-1-yl)-4-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(7-methoxynaphthalen-1-yl)-4-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(7-methoxynaphthalen-1-yl)-4-methylsulfonylbutan-2-amine is COc1ccc2cccc(CC(N)CCS(C)(=O)=O)c2c1.
What is the InChIKey of 1-(7-methoxynaphthalen-1-yl)-4-methylsulfonylbutan-2-amine?
The InChIKey is BDLAIWAJOAIGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-20-15-7-6-12-4-3-5-13(16(12)11-15)10-14(17)8-9-21(2,18)19/h3-7,11,14H,8-10,17H2,1-2H3.
What are the key properties of 1-(7-methoxynaphthalen-1-yl)-4-methylsulfonylbutan-2-amine?
1-(7-methoxynaphthalen-1-yl)-4-methylsulfonylbutan-2-amine has a molecular weight of 307.42 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxynaphthalen-1-yl)-4-methylsulfonylbutan-2-amine is sourced from PubChem (CID 115506223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).