1-(cyclohepten-1-yl)-2-methylsulfonyl-N-propylpropan-1-amine

C14H27NO2S — CID 113422022

IUPAC1-(cyclohepten-1-yl)-2-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(C1=CCCCCC1)C(C)S(C)(=O)=O
InChIInChI=1S/C14H27NO2S/c1-4-11-15-14(12(2)18(3,16)17)13-9-7-5-6-8-10-13/h9,12,14-15H,4-8,10-11H2,1-3H3
InChIKeyHPZYBRJYBRVMMN-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.68
Rot. Bonds6

About 1-(cyclohepten-1-yl)-2-methylsulfonyl-N-propylpropan-1-amine

1-(cyclohepten-1-yl)-2-methylsulfonyl-N-propylpropan-1-amine (PubChem CID 113422022) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is 1-(cyclohepten-1-yl)-2-methylsulfonyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(cyclohepten-1-yl)-2-methylsulfonyl-N-propylpropan-1-amine
PubChem CID113422022
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Name1-(cyclohepten-1-yl)-2-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(C1=CCCCCC1)C(C)S(C)(=O)=O
InChIInChI=1S/C14H27NO2S/c1-4-11-15-14(12(2)18(3,16)17)13-9-7-5-6-8-10-13/h9,12,14-15H,4-8,10-11H2,1-3H3
InChIKeyHPZYBRJYBRVMMN-UHFFFAOYSA-N
XLogP2.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(cycloocten-1-yl)-N-methyl-2-methylsulfonylpropan-1-amine
CID 106656405
[1-(cyclohepten-1-yl)-2-methylsulfonylpropyl]hydrazine
CID 106650275
1-(cycloocten-1-yl)-2-methyl-N-propylpentan-1-amine
CID 106656618
1-(3,4-dihydro-2H-pyran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 105033129
1-(cyclohexen-1-yl)-2-ethoxy-N-propylpropan-1-amine
CID 106653067
N-[1-(cyclohexen-1-yl)-2,2-dimethoxyethyl]propan-1-amine
CID 106653818
1-(cycloocten-1-yl)-2-ethoxy-N-propylpentan-1-amine
CID 106654457
N-[1-(cyclohepten-1-yl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
CID 106653153
N-[1-(cyclohepten-1-yl)-2-(cyclohexen-1-yl)ethyl]propan-1-amine
CID 106654416
N-[cyclohepten-1-yl-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 66477456
1-(4-fluoro-3,5-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518934
1-(cyclohepten-1-yl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine
CID 55195514

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohepten-1-yl)-2-methylsulfonyl-N-propylpropan-1-amine?
The IUPAC name of 1-(cyclohepten-1-yl)-2-methylsulfonyl-N-propylpropan-1-amine (CID 113422022) is 1-(cyclohepten-1-yl)-2-methylsulfonyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-(cyclohepten-1-yl)-2-methylsulfonyl-N-propylpropan-1-amine?
The canonical SMILES for 1-(cyclohepten-1-yl)-2-methylsulfonyl-N-propylpropan-1-amine is CCCNC(C1=CCCCCC1)C(C)S(C)(=O)=O.
What is the InChIKey of 1-(cyclohepten-1-yl)-2-methylsulfonyl-N-propylpropan-1-amine?
The InChIKey is HPZYBRJYBRVMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-4-11-15-14(12(2)18(3,16)17)13-9-7-5-6-8-10-13/h9,12,14-15H,4-8,10-11H2,1-3H3.
What are the key properties of 1-(cyclohepten-1-yl)-2-methylsulfonyl-N-propylpropan-1-amine?
1-(cyclohepten-1-yl)-2-methylsulfonyl-N-propylpropan-1-amine has a molecular weight of 273.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohepten-1-yl)-2-methylsulfonyl-N-propylpropan-1-amine is sourced from PubChem (CID 113422022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).