N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-propan-2-ylbutane-1,4-diamine

C14H26N2S — CID 65241403

IUPACN-[(4,5-dimethylthiophen-2-yl)methyl]-N'-propan-2-ylbutane-1,4-diamine
SMILESCc1cc(CNCCCCNC(C)C)sc1C
InChIInChI=1S/C14H26N2S/c1-11(2)16-8-6-5-7-15-10-14-9-12(3)13(4)17-14/h9,11,15-16H,5-8,10H2,1-4H3
InChIKeyBIYOAGHIHLKWEJ-UHFFFAOYSA-N
MW254.44 g/mol
LogP3.23
Rot. Bonds8

About N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-propan-2-ylbutane-1,4-diamine

N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-propan-2-ylbutane-1,4-diamine (PubChem CID 65241403) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-propan-2-ylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[(4,5-dimethylthiophen-2-yl)methyl]-N'-propan-2-ylbutane-1,4-diamine
PubChem CID65241403
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC NameN-[(4,5-dimethylthiophen-2-yl)methyl]-N'-propan-2-ylbutane-1,4-diamine
SMILESCc1cc(CNCCCCNC(C)C)sc1C
InChIInChI=1S/C14H26N2S/c1-11(2)16-8-6-5-7-15-10-14-9-12(3)13(4)17-14/h9,11,15-16H,5-8,10H2,1-4H3
InChIKeyBIYOAGHIHLKWEJ-UHFFFAOYSA-N
XLogP3.23
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.23
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-[(4,5-dimethylthiophen-2-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine
CID 113410494
N-[(4,5-dimethylthiophen-2-yl)methyl]propan-2-amine
CID 59237373
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-fluoropropan-1-amine
CID 81105748
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 65238696
N'-[(4,5-dimethylthiophen-2-yl)methyl]-N-prop-2-enylethane-1,2-diamine
CID 79280270
(2S)-1-[(4,5-dimethylthiophen-2-yl)methylamino]propan-2-ol
CID 106932207
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-ethylsulfonylethanamine
CID 65243774
N'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine
CID 61151397
N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylpentan-2-amine
CID 65246415
3-[3-[(4,5-dimethylthiophen-2-yl)methylamino]propyl]aniline
CID 115342183
3-[(4,5-dimethylthiophen-2-yl)methylamino]-2-methylpropanenitrile
CID 65243776
N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 65238850

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-propan-2-ylbutane-1,4-diamine?
The IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-propan-2-ylbutane-1,4-diamine (CID 65241403) is N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-propan-2-ylbutane-1,4-diamine.
What is the SMILES notation for N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-propan-2-ylbutane-1,4-diamine?
The canonical SMILES for N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-propan-2-ylbutane-1,4-diamine is Cc1cc(CNCCCCNC(C)C)sc1C.
What is the InChIKey of N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-propan-2-ylbutane-1,4-diamine?
The InChIKey is BIYOAGHIHLKWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-11(2)16-8-6-5-7-15-10-14-9-12(3)13(4)17-14/h9,11,15-16H,5-8,10H2,1-4H3.
What are the key properties of N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-propan-2-ylbutane-1,4-diamine?
N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-propan-2-ylbutane-1,4-diamine has a molecular weight of 254.44 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylthiophen-2-yl)methyl]-N'-propan-2-ylbutane-1,4-diamine is sourced from PubChem (CID 65241403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).