1-(1-methoxycycloheptyl)-4-methylsulfonyl-N-propylbutan-1-amine

C16H33NO3S — CID 116770476

IUPAC1-(1-methoxycycloheptyl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)C1(OC)CCCCCC1
InChIInChI=1S/C16H33NO3S/c1-4-13-17-15(10-9-14-21(3,18)19)16(20-2)11-7-5-6-8-12-16/h15,17H,4-14H2,1-3H3
InChIKeyIRDWYZZSRSZXLC-UHFFFAOYSA-N
MW319.51 g/mol
LogP2.92
Rot. Bonds9

About 1-(1-methoxycycloheptyl)-4-methylsulfonyl-N-propylbutan-1-amine

1-(1-methoxycycloheptyl)-4-methylsulfonyl-N-propylbutan-1-amine (PubChem CID 116770476) has the molecular formula C16H33NO3S and a molecular weight of 319.51 g/mol. Its IUPAC name is 1-(1-methoxycycloheptyl)-4-methylsulfonyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(1-methoxycycloheptyl)-4-methylsulfonyl-N-propylbutan-1-amine
PubChem CID116770476
Molecular FormulaC16H33NO3S
Molecular Weight319.51 g/mol
Exact Mass319.22
IUPAC Name1-(1-methoxycycloheptyl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)C1(OC)CCCCCC1
InChIInChI=1S/C16H33NO3S/c1-4-13-17-15(10-9-14-21(3,18)19)16(20-2)11-7-5-6-8-12-16/h15,17H,4-14H2,1-3H3
InChIKeyIRDWYZZSRSZXLC-UHFFFAOYSA-N
XLogP2.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methoxycycloheptyl)-5-methyl-N-propylhexan-1-amine
CID 116770521
4-ethylsulfonyl-1-(1-methoxycyclohexyl)-N-methylbutan-1-amine
CID 116762936
1-(1-methoxycyclopentyl)-4-methylsulfonylbutan-1-amine
CID 104610727
[4-ethylsulfonyl-1-(1-methoxycyclopentyl)butyl]hydrazine
CID 105268624
N-ethyl-1-(1-methylcyclohexyl)-4-methylsulfonylbutan-1-amine
CID 106829882
1-(1-methoxycycloheptyl)-3-methyl-N-propylbut-3-en-1-amine
CID 116770456
[1-(1-methoxy-4-methylcyclohexyl)-4-methylsulfonylbutyl]hydrazine
CID 105277043
1-(1-methoxy-3-methylcyclohexyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 116767832
1-(1-methoxycyclopentyl)-3-methyl-N-propylbut-3-en-1-amine
CID 104611348
1-(1-methoxycyclohexyl)hexylhydrazine
CID 105276130
1-cyclooctyl-4-methylsulfonyl-N-propylbutan-1-amine
CID 80610576
1-(4-methoxyoxan-4-yl)-4-methyl-N-propylpentan-1-amine
CID 116765110

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycycloheptyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The IUPAC name of 1-(1-methoxycycloheptyl)-4-methylsulfonyl-N-propylbutan-1-amine (CID 116770476) is 1-(1-methoxycycloheptyl)-4-methylsulfonyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(1-methoxycycloheptyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(1-methoxycycloheptyl)-4-methylsulfonyl-N-propylbutan-1-amine is CCCNC(CCCS(C)(=O)=O)C1(OC)CCCCCC1.
What is the InChIKey of 1-(1-methoxycycloheptyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The InChIKey is IRDWYZZSRSZXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO3S/c1-4-13-17-15(10-9-14-21(3,18)19)16(20-2)11-7-5-6-8-12-16/h15,17H,4-14H2,1-3H3.
What are the key properties of 1-(1-methoxycycloheptyl)-4-methylsulfonyl-N-propylbutan-1-amine?
1-(1-methoxycycloheptyl)-4-methylsulfonyl-N-propylbutan-1-amine has a molecular weight of 319.51 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycycloheptyl)-4-methylsulfonyl-N-propylbutan-1-amine is sourced from PubChem (CID 116770476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).