N'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine

C12H22N2S — CID 61151397

IUPACN'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine
SMILESCC(C)NCCCCNCc1cccs1
InChIInChI=1S/C12H22N2S/c1-11(2)14-8-4-3-7-13-10-12-6-5-9-15-12/h5-6,9,11,13-14H,3-4,7-8,10H2,1-2H3
InChIKeyXGWOHKMHDYPYOE-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.62
Rot. Bonds8

About N'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine

N'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine (PubChem CID 61151397) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is N'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine
PubChem CID61151397
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC NameN'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine
SMILESCC(C)NCCCCNCc1cccs1
InChIInChI=1S/C12H22N2S/c1-11(2)14-8-4-3-7-13-10-12-6-5-9-15-12/h5-6,9,11,13-14H,3-4,7-8,10H2,1-2H3
InChIKeyXGWOHKMHDYPYOE-UHFFFAOYSA-N
XLogP2.62
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-propan-2-yl-6-thiophen-2-ylhexan-1-amine
CID 65308474
N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 4719998
(2R)-4-(thiophen-2-ylmethylamino)butan-2-ol
CID 96500236
1-[2-(thiophen-2-ylmethylamino)ethylamino]propan-2-ol chloride
CID 53350890
2-propan-2-ylsulfanyl-N-(thiophen-2-ylmethyl)ethanamine
CID 62579080
3-ethylsulfonyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 65092881
2-[3-(thiophen-2-ylmethylamino)propylamino]ethanol;dihydrochloride
CID 17213960
3-phenyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 28646753
3-methyl-N-propan-2-yl-4-thiophen-2-ylbutan-1-amine
CID 81018951
3-propoxy-N-(thiophen-2-ylmethyl)propan-1-amine
CID 62715454
1-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 61150337
N'-cyclopentyl-N-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 142036010

Frequently Asked Questions

What is the IUPAC name of N'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine?
The IUPAC name of N'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine (CID 61151397) is N'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine.
What is the SMILES notation for N'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine?
The canonical SMILES for N'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine is CC(C)NCCCCNCc1cccs1.
What is the InChIKey of N'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine?
The InChIKey is XGWOHKMHDYPYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-11(2)14-8-4-3-7-13-10-12-6-5-9-15-12/h5-6,9,11,13-14H,3-4,7-8,10H2,1-2H3.
What are the key properties of N'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine?
N'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine has a molecular weight of 226.39 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine is sourced from PubChem (CID 61151397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).