1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine

C18H26N2S — CID 79472040

IUPAC1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
SMILESCCC(N)C(c1ccccc1C)N(C)CCc1cccs1
InChIInChI=1S/C18H26N2S/c1-4-17(19)18(16-10-6-5-8-14(16)2)20(3)12-11-15-9-7-13-21-15/h5-10,13,17-18H,4,11-12,19H2,1-3H3
InChIKeyMOOPGYWDTGCXGP-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.01
Rot. Bonds7

About 1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine

1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine (PubChem CID 79472040) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
PubChem CID79472040
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
SMILESCCC(N)C(c1ccccc1C)N(C)CCc1cccs1
InChIInChI=1S/C18H26N2S/c1-4-17(19)18(16-10-6-5-8-14(16)2)20(3)12-11-15-9-7-13-21-15/h5-10,13,17-18H,4,11-12,19H2,1-3H3
InChIKeyMOOPGYWDTGCXGP-UHFFFAOYSA-N
XLogP4.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-methyl-1-(3-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
CID 79472042
1-(4-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
CID 79472689
1-(2-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)propane-1,2-diamine
CID 79475888
1-N-(cyclopropylmethyl)-1-N-methyl-1-(2-methylphenyl)butane-1,2-diamine
CID 55017993
2-[(1S)-1-aminoethyl]-N-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 79476383
1-N-methyl-1-thiophen-3-yl-1-N-(2-thiophen-2-ylethyl)propane-1,2-diamine
CID 79475669
1-(2-methylphenyl)-N'-propan-2-yl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 62623242
1-(2-methylphenyl)-1-(2-thiophen-2-ylethoxy)propan-2-amine
CID 55018719
1-N-butan-2-yl-1-N-butyl-1-(2-methylphenyl)butane-1,2-diamine
CID 63404265
1-[2-(methoxymethyl)phenyl]-N-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 79471274
2-[4-bromo-3-(2-methylphenyl)butyl]thiophene
CID 79418362
2-N,3-dimethyl-2-N-(2-thiophen-2-ylethyl)hexane-1,2-diamine
CID 79476641

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine?
The IUPAC name of 1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine (CID 79472040) is 1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine.
What is the SMILES notation for 1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine?
The canonical SMILES for 1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine is CCC(N)C(c1ccccc1C)N(C)CCc1cccs1.
What is the InChIKey of 1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine?
The InChIKey is MOOPGYWDTGCXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-4-17(19)18(16-10-6-5-8-14(16)2)20(3)12-11-15-9-7-13-21-15/h5-10,13,17-18H,4,11-12,19H2,1-3H3.
What are the key properties of 1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine?
1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine has a molecular weight of 302.49 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine is sourced from PubChem (CID 79472040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).