N-butyl-N-[[2-methyl-5-[(propan-2-ylamino)methyl]thiophen-3-yl]methyl]butan-1-amine

C18H34N2S — CID 80720308

IUPACN-butyl-N-[[2-methyl-5-[(propan-2-ylamino)methyl]thiophen-3-yl]methyl]butan-1-amine
SMILESCCCCN(CCCC)Cc1cc(CNC(C)C)sc1C
InChIInChI=1S/C18H34N2S/c1-6-8-10-20(11-9-7-2)14-17-12-18(21-16(17)5)13-19-15(3)4/h12,15,19H,6-11,13-14H2,1-5H3
InChIKeyLQPKBBLXRLRAGC-UHFFFAOYSA-N
MW310.55 g/mol
LogP4.96
Rot. Bonds11

About N-butyl-N-[[2-methyl-5-[(propan-2-ylamino)methyl]thiophen-3-yl]methyl]butan-1-amine

N-butyl-N-[[2-methyl-5-[(propan-2-ylamino)methyl]thiophen-3-yl]methyl]butan-1-amine (PubChem CID 80720308) has the molecular formula C18H34N2S and a molecular weight of 310.55 g/mol. Its IUPAC name is N-butyl-N-[[2-methyl-5-[(propan-2-ylamino)methyl]thiophen-3-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[[2-methyl-5-[(propan-2-ylamino)methyl]thiophen-3-yl]methyl]butan-1-amine
PubChem CID80720308
Molecular FormulaC18H34N2S
Molecular Weight310.55 g/mol
Exact Mass310.24
IUPAC NameN-butyl-N-[[2-methyl-5-[(propan-2-ylamino)methyl]thiophen-3-yl]methyl]butan-1-amine
SMILESCCCCN(CCCC)Cc1cc(CNC(C)C)sc1C
InChIInChI=1S/C18H34N2S/c1-6-8-10-20(11-9-7-2)14-17-12-18(21-16(17)5)13-19-15(3)4/h12,15,19H,6-11,13-14H2,1-5H3
InChIKeyLQPKBBLXRLRAGC-UHFFFAOYSA-N
XLogP4.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[[2-methyl-5-[(propan-2-ylamino)methyl]thiophen-3-yl]methyl]butan-1-amine?
The IUPAC name of N-butyl-N-[[2-methyl-5-[(propan-2-ylamino)methyl]thiophen-3-yl]methyl]butan-1-amine (CID 80720308) is N-butyl-N-[[2-methyl-5-[(propan-2-ylamino)methyl]thiophen-3-yl]methyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[[2-methyl-5-[(propan-2-ylamino)methyl]thiophen-3-yl]methyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[[2-methyl-5-[(propan-2-ylamino)methyl]thiophen-3-yl]methyl]butan-1-amine is CCCCN(CCCC)Cc1cc(CNC(C)C)sc1C.
What is the InChIKey of N-butyl-N-[[2-methyl-5-[(propan-2-ylamino)methyl]thiophen-3-yl]methyl]butan-1-amine?
The InChIKey is LQPKBBLXRLRAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2S/c1-6-8-10-20(11-9-7-2)14-17-12-18(21-16(17)5)13-19-15(3)4/h12,15,19H,6-11,13-14H2,1-5H3.
What are the key properties of N-butyl-N-[[2-methyl-5-[(propan-2-ylamino)methyl]thiophen-3-yl]methyl]butan-1-amine?
N-butyl-N-[[2-methyl-5-[(propan-2-ylamino)methyl]thiophen-3-yl]methyl]butan-1-amine has a molecular weight of 310.55 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[[2-methyl-5-[(propan-2-ylamino)methyl]thiophen-3-yl]methyl]butan-1-amine is sourced from PubChem (CID 80720308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).