N-[cyclopropyl-[1-(2-propan-2-ylsulfonylethyl)pyrrol-3-yl]methyl]propan-1-amine

C16H28N2O2S — CID 106717799

IUPACN-[cyclopropyl-[1-(2-propan-2-ylsulfonylethyl)pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNC(c1ccn(CCS(=O)(=O)C(C)C)c1)C1CC1
InChIInChI=1S/C16H28N2O2S/c1-4-8-17-16(14-5-6-14)15-7-9-18(12-15)10-11-21(19,20)13(2)3/h7,9,12-14,16-17H,4-6,8,10-11H2,1-3H3
InChIKeyBTBHECGBGPMUOZ-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.76
Rot. Bonds9

About N-[cyclopropyl-[1-(2-propan-2-ylsulfonylethyl)pyrrol-3-yl]methyl]propan-1-amine

N-[cyclopropyl-[1-(2-propan-2-ylsulfonylethyl)pyrrol-3-yl]methyl]propan-1-amine (PubChem CID 106717799) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is N-[cyclopropyl-[1-(2-propan-2-ylsulfonylethyl)pyrrol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[cyclopropyl-[1-(2-propan-2-ylsulfonylethyl)pyrrol-3-yl]methyl]propan-1-amine
PubChem CID106717799
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC NameN-[cyclopropyl-[1-(2-propan-2-ylsulfonylethyl)pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNC(c1ccn(CCS(=O)(=O)C(C)C)c1)C1CC1
InChIInChI=1S/C16H28N2O2S/c1-4-8-17-16(14-5-6-14)15-7-9-18(12-15)10-11-21(19,20)13(2)3/h7,9,12-14,16-17H,4-6,8,10-11H2,1-3H3
InChIKeyBTBHECGBGPMUOZ-UHFFFAOYSA-N
XLogP2.76
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyclopropyl-[1-(2-methylsulfonylethyl)pyrrol-3-yl]methyl]propan-1-amine
CID 79103503
4-[3-[cyclopropyl(propylamino)methyl]pyrrol-1-yl]butan-1-ol
CID 79104467
N-[cyclopropyl-[1-[2-(diethylamino)ethyl]pyrrol-3-yl]methyl]propan-1-amine
CID 79103596
3-[3-[cyclopropyl(propylamino)methyl]pyrrol-1-yl]-N,N-dimethylpropanamide
CID 79103501
2-[2-[3-[cyclopropyl(propylamino)methyl]pyrrol-1-yl]ethoxy]ethanol
CID 79103165
N-[cyclopropyl-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]methyl]propan-1-amine
CID 79099233
N-[cyclopropyl-[1-[3-(oxolan-2-yl)propyl]pyrrol-3-yl]methyl]propan-1-amine
CID 79099642
N-[cyclopropyl-[1-[(1-methylimidazol-2-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 79103691
N-[cyclopropyl-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 79099232
N-[cyclopropyl-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 79098566
2-methyl-N-propyl-1-[1-(2-propylsulfonylethyl)pyrrol-3-yl]propan-1-amine
CID 106717790
N-[cyclopropyl-[1-(2-methylpentyl)pyrrol-3-yl]methyl]ethanamine
CID 79103410

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-[1-(2-propan-2-ylsulfonylethyl)pyrrol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[cyclopropyl-[1-(2-propan-2-ylsulfonylethyl)pyrrol-3-yl]methyl]propan-1-amine (CID 106717799) is N-[cyclopropyl-[1-(2-propan-2-ylsulfonylethyl)pyrrol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[cyclopropyl-[1-(2-propan-2-ylsulfonylethyl)pyrrol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[cyclopropyl-[1-(2-propan-2-ylsulfonylethyl)pyrrol-3-yl]methyl]propan-1-amine is CCCNC(c1ccn(CCS(=O)(=O)C(C)C)c1)C1CC1.
What is the InChIKey of N-[cyclopropyl-[1-(2-propan-2-ylsulfonylethyl)pyrrol-3-yl]methyl]propan-1-amine?
The InChIKey is BTBHECGBGPMUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-4-8-17-16(14-5-6-14)15-7-9-18(12-15)10-11-21(19,20)13(2)3/h7,9,12-14,16-17H,4-6,8,10-11H2,1-3H3.
What are the key properties of N-[cyclopropyl-[1-(2-propan-2-ylsulfonylethyl)pyrrol-3-yl]methyl]propan-1-amine?
N-[cyclopropyl-[1-(2-propan-2-ylsulfonylethyl)pyrrol-3-yl]methyl]propan-1-amine has a molecular weight of 312.48 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-[1-(2-propan-2-ylsulfonylethyl)pyrrol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 106717799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).