N'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine

C16H31N3S — CID 76324403

IUPACN'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine
SMILESC1=CSC(=C1)CNCCCNCCCCCCCCN
InChIInChI=1S/C16H31N3S/c17-10-5-3-1-2-4-6-11-18-12-8-13-19-15-16-9-7-14-20-16/h7,9,14,18-19H,1-6,8,10-13,15,17H2
InChIKeyZYEDQTPGTUKNCW-UHFFFAOYSA-N
MW297.50 g/mol
LogP2.50
Rot. Bonds14

About N'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine

N'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine (PubChem CID 76324403) has the molecular formula C16H31N3S and a molecular weight of 297.50 g/mol. Its IUPAC name is N'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine.

Molecular Properties

Compound NameN'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine
PubChem CID76324403
Molecular FormulaC16H31N3S
Molecular Weight297.50 g/mol
Exact Mass297.22
IUPAC NameN'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine
SMILESC1=CSC(=C1)CNCCCNCCCCCCCCN
InChIInChI=1S/C16H31N3S/c17-10-5-3-1-2-4-6-11-18-12-8-13-19-15-16-9-7-14-20-16/h7,9,14,18-19H,1-6,8,10-13,15,17H2
InChIKeyZYEDQTPGTUKNCW-UHFFFAOYSA-N
XLogP2.50
TPSA78.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity202

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.50
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methiopropamine
CID 436156
1-(2-Thienylmethyl)piperazine, monohydrochloride
CID 2760623
Bis((thiophen-2-yl)methyl)amine
CID 252453
N-Methyl-1-(thiophen-2-yl)methanamine
CID 436153
1-(Thien-2-ylmethyl)piperazine
CID 566208
Phenethyl-thiophen-2-ylmethyl-amine hydrochloride
CID 24746854
[1-(Thiophen-2-ylmethyl)piperidin-4-yl]methanamine
CID 23004745
(Prop-2-en-1-yl)(thiophen-2-ylmethyl)amine
CID 2560646
Ethyl[(thiophen-2-yl)methyl]amine
CID 4716479
2-(Thiophen-2-yl)pyrrolidine
CID 339554
Di-2-thenylamine hydrochloride
CID 24212013
1-Thiophen-2-ylmethyl-piperazine dihydrochloride
CID 45074832

Frequently Asked Questions

What is the IUPAC name of N'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine?
The IUPAC name of N'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine (CID 76324403) is N'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine.
What is the SMILES notation for N'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine?
The canonical SMILES for N'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine is C1=CSC(=C1)CNCCCNCCCCCCCCN.
What is the InChIKey of N'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine?
The InChIKey is ZYEDQTPGTUKNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3S/c17-10-5-3-1-2-4-6-11-18-12-8-13-19-15-16-9-7-14-20-16/h7,9,14,18-19H,1-6,8,10-13,15,17H2.
What are the key properties of N'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine?
N'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine has a molecular weight of 297.50 g/mol, XLogP of 2.50, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine is sourced from PubChem (CID 76324403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).