N'-tert-butyl-N'-cyclohexyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine

C21H36N2S — CID 118584880

IUPACN'-tert-butyl-N'-cyclohexyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine
SMILESCC(C)(C)N(CCNCCCSc1ccccc1)C1CCCCC1
InChIInChI=1S/C21H36N2S/c1-21(2,3)23(19-11-6-4-7-12-19)17-16-22-15-10-18-24-20-13-8-5-9-14-20/h5,8-9,13-14,19,22H,4,6-7,10-12,15-18H2,1-3H3
InChIKeyRXHAZRIYCYIVRZ-UHFFFAOYSA-N
MW348.60 g/mol
LogP5.19
Rot. Bonds9

About N'-tert-butyl-N'-cyclohexyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine

N'-tert-butyl-N'-cyclohexyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine (PubChem CID 118584880) has the molecular formula C21H36N2S and a molecular weight of 348.60 g/mol. Its IUPAC name is N'-tert-butyl-N'-cyclohexyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N'-cyclohexyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine
PubChem CID118584880
Molecular FormulaC21H36N2S
Molecular Weight348.60 g/mol
Exact Mass348.26
IUPAC NameN'-tert-butyl-N'-cyclohexyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine
SMILESCC(C)(C)N(CCNCCCSc1ccccc1)C1CCCCC1
InChIInChI=1S/C21H36N2S/c1-21(2,3)23(19-11-6-4-7-12-19)17-16-22-15-10-18-24-20-13-8-5-9-14-20/h5,8-9,13-14,19,22H,4,6-7,10-12,15-18H2,1-3H3
InChIKeyRXHAZRIYCYIVRZ-UHFFFAOYSA-N
XLogP5.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-tert-butyl-N'-cyclohexyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine with MolForge

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Related Compounds

N'-(cyclohexylmethyl)-N'-ethyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine
CID 118584861
N-methyl-N-(2-phenylsulfanylethyl)cyclohexanamine
CID 78962138
N-cyclohexyl-N-methyl-N'-phenyl-N'-(3-phenylsulfanylpropyl)ethane-1,2-diamine
CID 118584837
N-cyclopentyl-N-methyl-N'-phenyl-N'-(3-phenylsulfanylpropyl)ethane-1,2-diamine
CID 118584812
N-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine
CID 91622723
2-methyl-N-(3-phenylsulfanylpropyl)propan-2-amine
CID 61385906
1-cyclohexyl-1-methyl-3-(2-phenylsulfanylethyl)thiourea
CID 18282704
N-(3-benzylsulfanylpropyl)-N',N'-dicyclohexylpropane-1,3-diamine
CID 118585143
N'-cyclopentyl-N-methyl-N-(3-phenylsulfanylpropyl)-N'-propylethane-1,2-diamine
CID 118584828
3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine
CID 60669246
N'-cyclohexyl-N-(3,3-diphenylpropyl)-N'-methylethane-1,2-diamine
CID 59728996
1-cyclopentyl-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
CID 110990963

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N'-cyclohexyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N'-cyclohexyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine (CID 118584880) is N'-tert-butyl-N'-cyclohexyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N'-cyclohexyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N'-cyclohexyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine is CC(C)(C)N(CCNCCCSc1ccccc1)C1CCCCC1.
What is the InChIKey of N'-tert-butyl-N'-cyclohexyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine?
The InChIKey is RXHAZRIYCYIVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2S/c1-21(2,3)23(19-11-6-4-7-12-19)17-16-22-15-10-18-24-20-13-8-5-9-14-20/h5,8-9,13-14,19,22H,4,6-7,10-12,15-18H2,1-3H3.
What are the key properties of N'-tert-butyl-N'-cyclohexyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine?
N'-tert-butyl-N'-cyclohexyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine has a molecular weight of 348.60 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N'-cyclohexyl-N-(3-phenylsulfanylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 118584880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).