N-prop-2-enyl-8-[5-[4-(prop-2-enylamino)butyl]thiophen-2-yl]octan-1-amine

C22H38N2S — CID 16125740

IUPACN-prop-2-enyl-8-[5-[4-(prop-2-enylamino)butyl]thiophen-2-yl]octan-1-amine
SMILESC=CCNCCCCCCCCC1=CC=C(S1)CCCCNCC=C
InChIInChI=1S/C22H38N2S/c1-3-17-23-19-11-8-6-5-7-9-13-21-15-16-22(25-21)14-10-12-20-24-18-4-2/h3-4,15-16,23-24H,1-2,5-14,17-20H2
InChIKeyJWJVEEWFNMZZMR-UHFFFAOYSA-N
MW362.60 g/mol
LogP6.00
Rot. Bonds18

About N-prop-2-enyl-8-[5-[4-(prop-2-enylamino)butyl]thiophen-2-yl]octan-1-amine

N-prop-2-enyl-8-[5-[4-(prop-2-enylamino)butyl]thiophen-2-yl]octan-1-amine (PubChem CID 16125740) has the molecular formula C22H38N2S and a molecular weight of 362.60 g/mol. Its IUPAC name is N-prop-2-enyl-8-[5-[4-(prop-2-enylamino)butyl]thiophen-2-yl]octan-1-amine.

Molecular Properties

Compound NameN-prop-2-enyl-8-[5-[4-(prop-2-enylamino)butyl]thiophen-2-yl]octan-1-amine
PubChem CID16125740
Molecular FormulaC22H38N2S
Molecular Weight362.60 g/mol
Exact Mass362.28
IUPAC NameN-prop-2-enyl-8-[5-[4-(prop-2-enylamino)butyl]thiophen-2-yl]octan-1-amine
SMILESC=CCNCCCCCCCCC1=CC=C(S1)CCCCNCC=C
InChIInChI=1S/C22H38N2S/c1-3-17-23-19-11-8-6-5-7-9-13-21-15-16-22(25-21)14-10-12-20-24-18-4-2/h3-4,15-16,23-24H,1-2,5-14,17-20H2
InChIKeyJWJVEEWFNMZZMR-UHFFFAOYSA-N
XLogP6.00
TPSA52.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity319

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methiopropamine
CID 436156
4-[5-[5-(4-Aminobutyl)thiophen-2-yl]thiophen-2-yl]butan-1-amine
CID 137654503
(Prop-2-en-1-yl)(thiophen-2-ylmethyl)amine
CID 2560646
8-[5-(4-Aminobutyl)thiophen-2-yl]octan-1-amine
CID 10469005
2-[3-[5-[8-(Diaminomethylideneamino)octyl]thiophen-2-yl]propyl]guanidine
CID 16125744
2-[8-[5-[4-(Diaminomethylideneamino)butyl]thiophen-2-yl]octyl]guanidine
CID 16125980
8-[5-(Piperidin-4-ylmethyl)thiophen-2-yl]octan-1-amine
CID 16126037
N'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine
CID 76324403
8-[5-[4-(dimethylamino)butyl]thiophen-2-yl]-N,N-dimethyloctan-1-amine
CID 16125738
N-methyl-8-[5-[4-(methylamino)butyl]thiophen-2-yl]octan-1-amine
CID 16125859
N-propyl-8-[5-[4-(propylamino)butyl]thiophen-2-yl]octan-1-amine
CID 16125860
8-[5-(3-Aminopropyl)thiophen-2-yl]octan-1-amine
CID 16125916

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-8-[5-[4-(prop-2-enylamino)butyl]thiophen-2-yl]octan-1-amine?
The IUPAC name of N-prop-2-enyl-8-[5-[4-(prop-2-enylamino)butyl]thiophen-2-yl]octan-1-amine (CID 16125740) is N-prop-2-enyl-8-[5-[4-(prop-2-enylamino)butyl]thiophen-2-yl]octan-1-amine.
What is the SMILES notation for N-prop-2-enyl-8-[5-[4-(prop-2-enylamino)butyl]thiophen-2-yl]octan-1-amine?
The canonical SMILES for N-prop-2-enyl-8-[5-[4-(prop-2-enylamino)butyl]thiophen-2-yl]octan-1-amine is C=CCNCCCCCCCCC1=CC=C(S1)CCCCNCC=C.
What is the InChIKey of N-prop-2-enyl-8-[5-[4-(prop-2-enylamino)butyl]thiophen-2-yl]octan-1-amine?
The InChIKey is JWJVEEWFNMZZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2S/c1-3-17-23-19-11-8-6-5-7-9-13-21-15-16-22(25-21)14-10-12-20-24-18-4-2/h3-4,15-16,23-24H,1-2,5-14,17-20H2.
What are the key properties of N-prop-2-enyl-8-[5-[4-(prop-2-enylamino)butyl]thiophen-2-yl]octan-1-amine?
N-prop-2-enyl-8-[5-[4-(prop-2-enylamino)butyl]thiophen-2-yl]octan-1-amine has a molecular weight of 362.60 g/mol, XLogP of 6.00, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-8-[5-[4-(prop-2-enylamino)butyl]thiophen-2-yl]octan-1-amine is sourced from PubChem (CID 16125740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).