1-N-[3-(dimethylamino)propyl]-1-N-methyl-1-(3-methylthiophen-2-yl)butane-1,2-diamine

C15H29N3S — CID 63693028

IUPAC1-N-[3-(dimethylamino)propyl]-1-N-methyl-1-(3-methylthiophen-2-yl)butane-1,2-diamine
SMILESCCC(N)C(c1sccc1C)N(C)CCCN(C)C
InChIInChI=1S/C15H29N3S/c1-6-13(16)14(15-12(2)8-11-19-15)18(5)10-7-9-17(3)4/h8,11,13-14H,6-7,9-10,16H2,1-5H3
InChIKeyVXBCQKUMZAGYMG-UHFFFAOYSA-N
MW283.48 g/mol
LogP2.72
Rot. Bonds8

About 1-N-[3-(dimethylamino)propyl]-1-N-methyl-1-(3-methylthiophen-2-yl)butane-1,2-diamine

1-N-[3-(dimethylamino)propyl]-1-N-methyl-1-(3-methylthiophen-2-yl)butane-1,2-diamine (PubChem CID 63693028) has the molecular formula C15H29N3S and a molecular weight of 283.48 g/mol. Its IUPAC name is 1-N-[3-(dimethylamino)propyl]-1-N-methyl-1-(3-methylthiophen-2-yl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N-[3-(dimethylamino)propyl]-1-N-methyl-1-(3-methylthiophen-2-yl)butane-1,2-diamine
PubChem CID63693028
Molecular FormulaC15H29N3S
Molecular Weight283.48 g/mol
Exact Mass283.21
IUPAC Name1-N-[3-(dimethylamino)propyl]-1-N-methyl-1-(3-methylthiophen-2-yl)butane-1,2-diamine
SMILESCCC(N)C(c1sccc1C)N(C)CCCN(C)C
InChIInChI=1S/C15H29N3S/c1-6-13(16)14(15-12(2)8-11-19-15)18(5)10-7-9-17(3)4/h8,11,13-14H,6-7,9-10,16H2,1-5H3
InChIKeyVXBCQKUMZAGYMG-UHFFFAOYSA-N
XLogP2.72
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]propan-1-ol
CID 102859881
2-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-cyclobutylamino]ethanol
CID 102860245
1-N-cyclopropyl-1-N-(3-methylbutyl)-1-(3-methylthiophen-2-yl)butane-1,2-diamine
CID 78974725
1-[[2-amino-1-(3-methylthiophen-2-yl)butyl]-ethylamino]-2-methylpropan-2-ol
CID 79384397
N-[2-(dimethylamino)ethyl]-N-methyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
CID 63693012
1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)-1-(3-methylthiophen-2-yl)propane-1,2-diamine
CID 112657584
1-amino-1-(3-methylthiophen-2-yl)butan-2-ol
CID 130144766
1-(3-methylthiophen-2-yl)-1-(2-propoxyethoxy)butan-2-amine
CID 55232648
(1S)-2-methyl-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride
CID 171222735
(1R)-1-(3-methylthiophen-2-yl)pentan-1-amine
CID 55276293
3-amino-1-(dimethylamino)-1-(3-methylthiophen-2-yl)propan-2-ol
CID 116911789
1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
CID 79472040

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(dimethylamino)propyl]-1-N-methyl-1-(3-methylthiophen-2-yl)butane-1,2-diamine?
The IUPAC name of 1-N-[3-(dimethylamino)propyl]-1-N-methyl-1-(3-methylthiophen-2-yl)butane-1,2-diamine (CID 63693028) is 1-N-[3-(dimethylamino)propyl]-1-N-methyl-1-(3-methylthiophen-2-yl)butane-1,2-diamine.
What is the SMILES notation for 1-N-[3-(dimethylamino)propyl]-1-N-methyl-1-(3-methylthiophen-2-yl)butane-1,2-diamine?
The canonical SMILES for 1-N-[3-(dimethylamino)propyl]-1-N-methyl-1-(3-methylthiophen-2-yl)butane-1,2-diamine is CCC(N)C(c1sccc1C)N(C)CCCN(C)C.
What is the InChIKey of 1-N-[3-(dimethylamino)propyl]-1-N-methyl-1-(3-methylthiophen-2-yl)butane-1,2-diamine?
The InChIKey is VXBCQKUMZAGYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3S/c1-6-13(16)14(15-12(2)8-11-19-15)18(5)10-7-9-17(3)4/h8,11,13-14H,6-7,9-10,16H2,1-5H3.
What are the key properties of 1-N-[3-(dimethylamino)propyl]-1-N-methyl-1-(3-methylthiophen-2-yl)butane-1,2-diamine?
1-N-[3-(dimethylamino)propyl]-1-N-methyl-1-(3-methylthiophen-2-yl)butane-1,2-diamine has a molecular weight of 283.48 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(dimethylamino)propyl]-1-N-methyl-1-(3-methylthiophen-2-yl)butane-1,2-diamine is sourced from PubChem (CID 63693028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).