1-N-(2-methylpropyl)-1-(5-methylthiophen-2-yl)-1-N-pentan-3-ylbutane-1,2-diamine

C18H34N2S — CID 79489989

IUPAC1-N-(2-methylpropyl)-1-(5-methylthiophen-2-yl)-1-N-pentan-3-ylbutane-1,2-diamine
SMILESCCC(N)C(c1ccc(C)s1)N(CC(C)C)C(CC)CC
InChIInChI=1S/C18H34N2S/c1-7-15(8-2)20(12-13(4)5)18(16(19)9-3)17-11-10-14(6)21-17/h10-11,13,15-16,18H,7-9,12,19H2,1-6H3
InChIKeyYVSUROWGIOQVGV-UHFFFAOYSA-N
MW310.55 g/mol
LogP4.98
Rot. Bonds9

About 1-N-(2-methylpropyl)-1-(5-methylthiophen-2-yl)-1-N-pentan-3-ylbutane-1,2-diamine

1-N-(2-methylpropyl)-1-(5-methylthiophen-2-yl)-1-N-pentan-3-ylbutane-1,2-diamine (PubChem CID 79489989) has the molecular formula C18H34N2S and a molecular weight of 310.55 g/mol. Its IUPAC name is 1-N-(2-methylpropyl)-1-(5-methylthiophen-2-yl)-1-N-pentan-3-ylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-methylpropyl)-1-(5-methylthiophen-2-yl)-1-N-pentan-3-ylbutane-1,2-diamine
PubChem CID79489989
Molecular FormulaC18H34N2S
Molecular Weight310.55 g/mol
Exact Mass310.24
IUPAC Name1-N-(2-methylpropyl)-1-(5-methylthiophen-2-yl)-1-N-pentan-3-ylbutane-1,2-diamine
SMILESCCC(N)C(c1ccc(C)s1)N(CC(C)C)C(CC)CC
InChIInChI=1S/C18H34N2S/c1-7-15(8-2)20(12-13(4)5)18(16(19)9-3)17-11-10-14(6)21-17/h10-11,13,15-16,18H,7-9,12,19H2,1-6H3
InChIKeyYVSUROWGIOQVGV-UHFFFAOYSA-N
XLogP4.98
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-ethyl-1-N-(2-ethylbutyl)-1-(5-methylthiophen-2-yl)butane-1,2-diamine
CID 63406369
2-[[2-amino-1-(5-methylthiophen-2-yl)butyl]-methylamino]-2-methylpropan-1-ol
CID 113475472
1-(5-ethylthiophen-2-yl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
CID 79483443
1-N-(2-methylpropyl)-1-N-pentan-3-yl-1-pyridin-4-ylpropane-1,2-diamine
CID 79483190
1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine
CID 63232892
1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)-1-(5-methylthiophen-2-yl)propane-1,2-diamine
CID 112657665
1-(2-fluorophenyl)-1-N-(2-methylpropyl)-1-N-pentan-3-ylpropane-1,2-diamine
CID 79489988
1-N-[2-(dimethylamino)ethyl]-1-N-methyl-1-(5-methylthiophen-2-yl)propane-1,2-diamine
CID 63695121
2-N,2-N,2-triethyl-1-(5-methylthiophen-2-yl)butane-1,2-diamine
CID 79067555
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine
CID 63537269
(1S,2R)-1-amino-1-(5-methylthiophen-2-yl)propan-2-ol
CID 130969879
2-amino-2-(5-methylthiophen-2-yl)ethanol
CID 56828532

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methylpropyl)-1-(5-methylthiophen-2-yl)-1-N-pentan-3-ylbutane-1,2-diamine?
The IUPAC name of 1-N-(2-methylpropyl)-1-(5-methylthiophen-2-yl)-1-N-pentan-3-ylbutane-1,2-diamine (CID 79489989) is 1-N-(2-methylpropyl)-1-(5-methylthiophen-2-yl)-1-N-pentan-3-ylbutane-1,2-diamine.
What is the SMILES notation for 1-N-(2-methylpropyl)-1-(5-methylthiophen-2-yl)-1-N-pentan-3-ylbutane-1,2-diamine?
The canonical SMILES for 1-N-(2-methylpropyl)-1-(5-methylthiophen-2-yl)-1-N-pentan-3-ylbutane-1,2-diamine is CCC(N)C(c1ccc(C)s1)N(CC(C)C)C(CC)CC.
What is the InChIKey of 1-N-(2-methylpropyl)-1-(5-methylthiophen-2-yl)-1-N-pentan-3-ylbutane-1,2-diamine?
The InChIKey is YVSUROWGIOQVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2S/c1-7-15(8-2)20(12-13(4)5)18(16(19)9-3)17-11-10-14(6)21-17/h10-11,13,15-16,18H,7-9,12,19H2,1-6H3.
What are the key properties of 1-N-(2-methylpropyl)-1-(5-methylthiophen-2-yl)-1-N-pentan-3-ylbutane-1,2-diamine?
1-N-(2-methylpropyl)-1-(5-methylthiophen-2-yl)-1-N-pentan-3-ylbutane-1,2-diamine has a molecular weight of 310.55 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methylpropyl)-1-(5-methylthiophen-2-yl)-1-N-pentan-3-ylbutane-1,2-diamine is sourced from PubChem (CID 79489989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).