N'-cyclopentyl-N-methyl-N-(3-phenylsulfanylpropyl)-N'-propylethane-1,2-diamine

C20H34N2S — CID 118584828

IUPACN'-cyclopentyl-N-methyl-N-(3-phenylsulfanylpropyl)-N'-propylethane-1,2-diamine
SMILESCCCN(CCN(C)CCCSc1ccccc1)C1CCCC1
InChIInChI=1S/C20H34N2S/c1-3-14-22(19-10-7-8-11-19)17-16-21(2)15-9-18-23-20-12-5-4-6-13-20/h4-6,12-13,19H,3,7-11,14-18H2,1-2H3
InChIKeyLXRZUIBKOBVMFZ-UHFFFAOYSA-N
MW334.57 g/mol
LogP4.76
Rot. Bonds11

About N'-cyclopentyl-N-methyl-N-(3-phenylsulfanylpropyl)-N'-propylethane-1,2-diamine

N'-cyclopentyl-N-methyl-N-(3-phenylsulfanylpropyl)-N'-propylethane-1,2-diamine (PubChem CID 118584828) has the molecular formula C20H34N2S and a molecular weight of 334.57 g/mol. Its IUPAC name is N'-cyclopentyl-N-methyl-N-(3-phenylsulfanylpropyl)-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-cyclopentyl-N-methyl-N-(3-phenylsulfanylpropyl)-N'-propylethane-1,2-diamine
PubChem CID118584828
Molecular FormulaC20H34N2S
Molecular Weight334.57 g/mol
Exact Mass334.24
IUPAC NameN'-cyclopentyl-N-methyl-N-(3-phenylsulfanylpropyl)-N'-propylethane-1,2-diamine
SMILESCCCN(CCN(C)CCCSc1ccccc1)C1CCCC1
InChIInChI=1S/C20H34N2S/c1-3-14-22(19-10-7-8-11-19)17-16-21(2)15-9-18-23-20-12-5-4-6-13-20/h4-6,12-13,19H,3,7-11,14-18H2,1-2H3
InChIKeyLXRZUIBKOBVMFZ-UHFFFAOYSA-N
XLogP4.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.57
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-cyclopentyl-N-methyl-N-(3-phenylsulfanylpropyl)-N'-propylethane-1,2-diamine?
The IUPAC name of N'-cyclopentyl-N-methyl-N-(3-phenylsulfanylpropyl)-N'-propylethane-1,2-diamine (CID 118584828) is N'-cyclopentyl-N-methyl-N-(3-phenylsulfanylpropyl)-N'-propylethane-1,2-diamine.
What is the SMILES notation for N'-cyclopentyl-N-methyl-N-(3-phenylsulfanylpropyl)-N'-propylethane-1,2-diamine?
The canonical SMILES for N'-cyclopentyl-N-methyl-N-(3-phenylsulfanylpropyl)-N'-propylethane-1,2-diamine is CCCN(CCN(C)CCCSc1ccccc1)C1CCCC1.
What is the InChIKey of N'-cyclopentyl-N-methyl-N-(3-phenylsulfanylpropyl)-N'-propylethane-1,2-diamine?
The InChIKey is LXRZUIBKOBVMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2S/c1-3-14-22(19-10-7-8-11-19)17-16-21(2)15-9-18-23-20-12-5-4-6-13-20/h4-6,12-13,19H,3,7-11,14-18H2,1-2H3.
What are the key properties of N'-cyclopentyl-N-methyl-N-(3-phenylsulfanylpropyl)-N'-propylethane-1,2-diamine?
N'-cyclopentyl-N-methyl-N-(3-phenylsulfanylpropyl)-N'-propylethane-1,2-diamine has a molecular weight of 334.57 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopentyl-N-methyl-N-(3-phenylsulfanylpropyl)-N'-propylethane-1,2-diamine is sourced from PubChem (CID 118584828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).