1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine

C12H21ClN2S — CID 112555955

IUPAC1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine
SMILESCN(Cc1ccc(Cl)s1)CC(N)C(C)(C)C
InChIInChI=1S/C12H21ClN2S/c1-12(2,3)10(14)8-15(4)7-9-5-6-11(13)16-9/h5-6,10H,7-8,14H2,1-4H3
InChIKeyQENANPZODYJYNB-UHFFFAOYSA-N
MW260.83 g/mol
LogP3.21
Rot. Bonds4

About 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine

1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine (PubChem CID 112555955) has the molecular formula C12H21ClN2S and a molecular weight of 260.83 g/mol. Its IUPAC name is 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine
PubChem CID112555955
Molecular FormulaC12H21ClN2S
Molecular Weight260.83 g/mol
Exact Mass260.11
IUPAC Name1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine
SMILESCN(Cc1ccc(Cl)s1)CC(N)C(C)(C)C
InChIInChI=1S/C12H21ClN2S/c1-12(2,3)10(14)8-15(4)7-9-5-6-11(13)16-9/h5-6,10H,7-8,14H2,1-4H3
InChIKeyQENANPZODYJYNB-UHFFFAOYSA-N
XLogP3.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.83
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 65232938
(1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine
CID 112736530
N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-2-phenylpropane-1,3-diamine
CID 61438822
1-(5-chlorothiophen-2-yl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260926
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid
CID 115220002
N-[[5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]thiophen-2-yl]methyl]-2-methylpropan-2-amine
CID 107556204
N'-[(5-chlorothiophen-2-yl)methyl]-N',2,2-trimethylpentane-1,5-diamine
CID 65253875
3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid
CID 115256176
methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate
CID 65474202
[(5-chlorothiophen-2-yl)methyl-methylamino]methyl-trifluoroboranuide
CID 63705419
(2S)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,3-dimethylbutanamide
CID 61163680
2-N-[(5-chlorothiophen-2-yl)methyl]-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115132808

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine?
The IUPAC name of 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine (CID 112555955) is 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine is CN(Cc1ccc(Cl)s1)CC(N)C(C)(C)C.
What is the InChIKey of 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine?
The InChIKey is QENANPZODYJYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2S/c1-12(2,3)10(14)8-15(4)7-9-5-6-11(13)16-9/h5-6,10H,7-8,14H2,1-4H3.
What are the key properties of 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine?
1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine has a molecular weight of 260.83 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 112555955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).