1-(5-chlorothiophen-2-yl)-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methylbutane-1,2-diamine

C16H28ClN3S — CID 79303566

IUPAC1-(5-chlorothiophen-2-yl)-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methylbutane-1,2-diamine
SMILESCCC(N)C(c1ccc(Cl)s1)N(C)CC1CCCN1CC
InChIInChI=1S/C16H28ClN3S/c1-4-13(18)16(14-8-9-15(17)21-14)19(3)11-12-7-6-10-20(12)5-2/h8-9,12-13,16H,4-7,10-11,18H2,1-3H3
InChIKeyKPRVDTGVFZMNLU-UHFFFAOYSA-N
MW329.94 g/mol
LogP3.60
Rot. Bonds7

About 1-(5-chlorothiophen-2-yl)-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methylbutane-1,2-diamine

1-(5-chlorothiophen-2-yl)-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methylbutane-1,2-diamine (PubChem CID 79303566) has the molecular formula C16H28ClN3S and a molecular weight of 329.94 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methylbutane-1,2-diamine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methylbutane-1,2-diamine
PubChem CID79303566
Molecular FormulaC16H28ClN3S
Molecular Weight329.94 g/mol
Exact Mass329.17
IUPAC Name1-(5-chlorothiophen-2-yl)-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methylbutane-1,2-diamine
SMILESCCC(N)C(c1ccc(Cl)s1)N(C)CC1CCCN1CC
InChIInChI=1S/C16H28ClN3S/c1-4-13(18)16(14-8-9-15(17)21-14)19(3)11-12-7-6-10-20(12)5-2/h8-9,12-13,16H,4-7,10-11,18H2,1-3H3
InChIKeyKPRVDTGVFZMNLU-UHFFFAOYSA-N
XLogP3.60
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.94
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chlorothiophen-2-yl)-1-N-(cyclohexylmethyl)-1-N-methylbutane-1,2-diamine
CID 63406517
1-(5-chlorothiophen-2-yl)-1-N-(cyclopentylmethyl)-1-N-methylpropane-1,2-diamine
CID 55247309
1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-1-(2-methylphenyl)propane-1,2-diamine
CID 79304051
3-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-N-methylbutane-1,3-diamine
CID 79302990
1-(5-chlorothiophen-2-yl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine
CID 81058258
1-N-methyl-1-N-[(1-methylpiperidin-4-yl)methyl]-1-(5-methylthiophen-2-yl)butane-1,2-diamine
CID 63232892
2-[(1R)-1-aminopropyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 103959014
1-(3,5-dichlorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylethane-1,2-diamine
CID 79308719
1-(4-fluorophenyl)-1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine
CID 79304730
2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-methyl-1-N-phenylpropane-1,2-diamine
CID 79312886
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(5-methylthiophen-2-yl)butan-2-amine
CID 62886058
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
CID 79304465

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methylbutane-1,2-diamine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methylbutane-1,2-diamine (CID 79303566) is 1-(5-chlorothiophen-2-yl)-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methylbutane-1,2-diamine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methylbutane-1,2-diamine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methylbutane-1,2-diamine is CCC(N)C(c1ccc(Cl)s1)N(C)CC1CCCN1CC.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methylbutane-1,2-diamine?
The InChIKey is KPRVDTGVFZMNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3S/c1-4-13(18)16(14-8-9-15(17)21-14)19(3)11-12-7-6-10-20(12)5-2/h8-9,12-13,16H,4-7,10-11,18H2,1-3H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methylbutane-1,2-diamine?
1-(5-chlorothiophen-2-yl)-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methylbutane-1,2-diamine has a molecular weight of 329.94 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-1-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methylbutane-1,2-diamine is sourced from PubChem (CID 79303566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).