1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine

C17H31N3S — CID 63232892

IUPAC1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine
SMILESCCC(N)C(c1ccc(C)s1)N(C)CC1CCN(C)CC1
InChIInChI=1S/C17H31N3S/c1-5-15(18)17(16-7-6-13(2)21-16)20(4)12-14-8-10-19(3)11-9-14/h6-7,14-15,17H,5,8-12,18H2,1-4H3
InChIKeyFIUOPJYYVJMMDS-UHFFFAOYSA-N
MW309.52 g/mol
LogP3.11
Rot. Bonds6

About 1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine

1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine (PubChem CID 63232892) has the molecular formula C17H31N3S and a molecular weight of 309.52 g/mol. Its IUPAC name is 1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine
PubChem CID63232892
Molecular FormulaC17H31N3S
Molecular Weight309.52 g/mol
Exact Mass309.22
IUPAC Name1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine
SMILESCCC(N)C(c1ccc(C)s1)N(C)CC1CCN(C)CC1
InChIInChI=1S/C17H31N3S/c1-5-15(18)17(16-7-6-13(2)21-16)20(4)12-14-8-10-19(3)11-9-14/h6-7,14-15,17H,5,8-12,18H2,1-4H3
InChIKeyFIUOPJYYVJMMDS-UHFFFAOYSA-N
XLogP3.11
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine with MolForge

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Related Compounds

1-(5-chlorothiophen-2-yl)-1-N-(cyclohexylmethyl)-1-N-methylbutane-1,2-diamine
CID 63406517
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(5-methylthiophen-2-yl)butan-2-amine
CID 62886058
1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]-1-pyridin-2-ylbutane-1,2-diamine
CID 63275880
N-(cyclopropylmethyl)-N-methyl-1-(5-methylthiophen-2-yl)ethane-1,2-diamine
CID 60984620
1-(5-chlorothiophen-2-yl)-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methylbutane-1,2-diamine
CID 79303566
1-N-(cyclopropylmethyl)-1-N-methyl-1-(2-methylphenyl)butane-1,2-diamine
CID 55017993
2-[[2-amino-1-(5-methylthiophen-2-yl)butyl]-methylamino]-2-methylpropan-1-ol
CID 113475472
2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]butanoic acid
CID 63236412
1-(4-chlorophenyl)-1-N-(cyclopropylmethyl)-1-N-methylbutane-1,2-diamine
CID 55015238
1-N-ethyl-1-N-(2-ethylbutyl)-1-(5-methylthiophen-2-yl)butane-1,2-diamine
CID 63406369
1-N-(2-methylpropyl)-1-(5-methylthiophen-2-yl)-1-N-pentan-3-ylbutane-1,2-diamine
CID 79489989
N-methyl-1-(5-methylthiophen-2-yl)-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 63725566

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine?
The IUPAC name of 1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine (CID 63232892) is 1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine.
What is the SMILES notation for 1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine?
The canonical SMILES for 1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine is CCC(N)C(c1ccc(C)s1)N(C)CC1CCN(C)CC1.
What is the InChIKey of 1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine?
The InChIKey is FIUOPJYYVJMMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3S/c1-5-15(18)17(16-7-6-13(2)21-16)20(4)12-14-8-10-19(3)11-9-14/h6-7,14-15,17H,5,8-12,18H2,1-4H3.
What are the key properties of 1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine?
1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine has a molecular weight of 309.52 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine is sourced from PubChem (CID 63232892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).