N-butyl-N'-[2-(butylamino)ethyl-methylamino]sulfanyl-N'-methylethane-1,2-diamine

C14H34N4S — CID 148550296

IUPACN-butyl-N'-[2-(butylamino)ethyl-methylamino]sulfanyl-N'-methylethane-1,2-diamine
SMILESCCCCNCCN(C)SN(C)CCNCCCC
InChIInChI=1S/C14H34N4S/c1-5-7-9-15-11-13-17(3)19-18(4)14-12-16-10-8-6-2/h15-16H,5-14H2,1-4H3
InChIKeyQVPDNNOBKZIASS-UHFFFAOYSA-N
MW290.52 g/mol
LogP2.19
Rot. Bonds14

About N-butyl-N'-[2-(butylamino)ethyl-methylamino]sulfanyl-N'-methylethane-1,2-diamine

N-butyl-N'-[2-(butylamino)ethyl-methylamino]sulfanyl-N'-methylethane-1,2-diamine (PubChem CID 148550296) has the molecular formula C14H34N4S and a molecular weight of 290.52 g/mol. Its IUPAC name is N-butyl-N'-[2-(butylamino)ethyl-methylamino]sulfanyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-butyl-N'-[2-(butylamino)ethyl-methylamino]sulfanyl-N'-methylethane-1,2-diamine
PubChem CID148550296
Molecular FormulaC14H34N4S
Molecular Weight290.52 g/mol
Exact Mass290.25
IUPAC NameN-butyl-N'-[2-(butylamino)ethyl-methylamino]sulfanyl-N'-methylethane-1,2-diamine
SMILESCCCCNCCN(C)SN(C)CCNCCCC
InChIInChI=1S/C14H34N4S/c1-5-7-9-15-11-13-17(3)19-18(4)14-12-16-10-8-6-2/h15-16H,5-14H2,1-4H3
InChIKeyQVPDNNOBKZIASS-UHFFFAOYSA-N
XLogP2.19
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.52
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N',N'-dimethylethane-1,2-diamine
CID 16781457
N-butyl-N',N'-dipropylethane-1,2-diamine
CID 54806933
N-butylbutan-1-amine;hydrochloride
CID 3083954
N',N'-dimethyl-N-tetradecylethane-1,2-diamine
CID 15792996
potassium;N-butylbutan-1-amine;hydride
CID 174461538
N'-ethyl-N-heptyl-N'-methylethane-1,2-diamine
CID 62635532
N-butyltetradecan-1-amine
CID 3548872
N'-butyl-N-propylethane-1,2-diamine
CID 54806979
N,N'-dibutyl-N'-methylmethanediamine
CID 166686038
N',N'-dimethyl-N-pentylpropane-1,3-diamine;hydrochloride
CID 174617187
N',N'-dimethyl-N-tetradecylpropane-1,3-diamine
CID 15792997
N-dodecyl-N',N'-dimethylpropane-1,3-diamine
CID 55195797

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[2-(butylamino)ethyl-methylamino]sulfanyl-N'-methylethane-1,2-diamine?
The IUPAC name of N-butyl-N'-[2-(butylamino)ethyl-methylamino]sulfanyl-N'-methylethane-1,2-diamine (CID 148550296) is N-butyl-N'-[2-(butylamino)ethyl-methylamino]sulfanyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-butyl-N'-[2-(butylamino)ethyl-methylamino]sulfanyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N-butyl-N'-[2-(butylamino)ethyl-methylamino]sulfanyl-N'-methylethane-1,2-diamine is CCCCNCCN(C)SN(C)CCNCCCC.
What is the InChIKey of N-butyl-N'-[2-(butylamino)ethyl-methylamino]sulfanyl-N'-methylethane-1,2-diamine?
The InChIKey is QVPDNNOBKZIASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H34N4S/c1-5-7-9-15-11-13-17(3)19-18(4)14-12-16-10-8-6-2/h15-16H,5-14H2,1-4H3.
What are the key properties of N-butyl-N'-[2-(butylamino)ethyl-methylamino]sulfanyl-N'-methylethane-1,2-diamine?
N-butyl-N'-[2-(butylamino)ethyl-methylamino]sulfanyl-N'-methylethane-1,2-diamine has a molecular weight of 290.52 g/mol, XLogP of 2.19, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[2-(butylamino)ethyl-methylamino]sulfanyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 148550296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).