2-N-(1-ethylpiperidin-4-yl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine

C14H31N3S — CID 116504059

IUPAC2-N-(1-ethylpiperidin-4-yl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
SMILESCCSCCC(CN)N(C)C1CCN(CC)CC1
InChIInChI=1S/C14H31N3S/c1-4-17-9-6-13(7-10-17)16(3)14(12-15)8-11-18-5-2/h13-14H,4-12,15H2,1-3H3
InChIKeyYHBCUOXKAXGZJV-UHFFFAOYSA-N
MW273.49 g/mol
LogP1.87
Rot. Bonds8

About 2-N-(1-ethylpiperidin-4-yl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine

2-N-(1-ethylpiperidin-4-yl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine (PubChem CID 116504059) has the molecular formula C14H31N3S and a molecular weight of 273.49 g/mol. Its IUPAC name is 2-N-(1-ethylpiperidin-4-yl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(1-ethylpiperidin-4-yl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
PubChem CID116504059
Molecular FormulaC14H31N3S
Molecular Weight273.49 g/mol
Exact Mass273.22
IUPAC Name2-N-(1-ethylpiperidin-4-yl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
SMILESCCSCCC(CN)N(C)C1CCN(CC)CC1
InChIInChI=1S/C14H31N3S/c1-4-17-9-6-13(7-10-17)16(3)14(12-15)8-11-18-5-2/h13-14H,4-12,15H2,1-3H3
InChIKeyYHBCUOXKAXGZJV-UHFFFAOYSA-N
XLogP1.87
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.49
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-N-(1-ethylpiperidin-4-yl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-3-yl)butane-1,2-diamine
CID 116504217
2-N-(1-ethylpiperidin-4-yl)-4-methoxy-2-N,4-dimethylpentane-1,2-diamine
CID 106675628
2-N-(1-ethylpiperidin-4-yl)-2-N,3,3-trimethylbutane-1,2-diamine
CID 55004116
2-N-methyl-2-N-(4-methylcyclohexyl)-4-methylsulfanylbutane-1,2-diamine
CID 61439507
2-N-(1-ethylpiperidin-4-yl)-1-N,2-N-dimethylbutane-1,2-diamine
CID 62436874
3-N-(1-ethylpiperidin-4-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine
CID 55004402
2-N-[2-(dimethylamino)ethyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
CID 116504125
ethyl 2-[(1-ethylpiperidin-4-yl)-methylamino]pentanoate
CID 83040877
4-ethylsulfanyl-2-N-methyl-2-N-(oxolan-2-ylmethyl)butane-1,2-diamine
CID 116504029
4-ethylsulfanyl-2-N,2-N-dipropylbutane-1,2-diamine
CID 116503935
2-N-[3-(dimethylamino)propyl]-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine
CID 102991983
ethane;N'-(1-ethylpiperidin-4-yl)-N'-methylmethanediamine
CID 142615692

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-ethylpiperidin-4-yl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine?
The IUPAC name of 2-N-(1-ethylpiperidin-4-yl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine (CID 116504059) is 2-N-(1-ethylpiperidin-4-yl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(1-ethylpiperidin-4-yl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine?
The canonical SMILES for 2-N-(1-ethylpiperidin-4-yl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine is CCSCCC(CN)N(C)C1CCN(CC)CC1.
What is the InChIKey of 2-N-(1-ethylpiperidin-4-yl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine?
The InChIKey is YHBCUOXKAXGZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3S/c1-4-17-9-6-13(7-10-17)16(3)14(12-15)8-11-18-5-2/h13-14H,4-12,15H2,1-3H3.
What are the key properties of 2-N-(1-ethylpiperidin-4-yl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine?
2-N-(1-ethylpiperidin-4-yl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine has a molecular weight of 273.49 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-ethylpiperidin-4-yl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine is sourced from PubChem (CID 116504059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).