2-N-[(5-chlorothiophen-2-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine

C12H19ClN2S — CID 62569774

IUPAC2-N-[(5-chlorothiophen-2-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine
SMILESC=CCNCC(C)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C12H19ClN2S/c1-4-7-14-8-10(2)15(3)9-11-5-6-12(13)16-11/h4-6,10,14H,1,7-9H2,2-3H3
InChIKeyIXKPZBKUXMSICU-UHFFFAOYSA-N
MW258.82 g/mol
LogP3.00
Rot. Bonds7

About 2-N-[(5-chlorothiophen-2-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine

2-N-[(5-chlorothiophen-2-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine (PubChem CID 62569774) has the molecular formula C12H19ClN2S and a molecular weight of 258.82 g/mol. Its IUPAC name is 2-N-[(5-chlorothiophen-2-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(5-chlorothiophen-2-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine
PubChem CID62569774
Molecular FormulaC12H19ClN2S
Molecular Weight258.82 g/mol
Exact Mass258.10
IUPAC Name2-N-[(5-chlorothiophen-2-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine
SMILESC=CCNCC(C)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C12H19ClN2S/c1-4-7-14-8-10(2)15(3)9-11-5-6-12(13)16-11/h4-6,10,14H,1,7-9H2,2-3H3
InChIKeyIXKPZBKUXMSICU-UHFFFAOYSA-N
XLogP3.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.82
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-N-[(5-chlorothiophen-2-yl)methyl]-1-N-ethyl-2-N-methylpropane-1,2-diamine
CID 62429792
2-N-[(2-chlorophenyl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine
CID 62568215
2-N-[(4-fluorophenyl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine
CID 62569094
2-N-[(5-chlorothiophen-2-yl)methyl]-2-N,3-dimethylpentane-1,2-diamine
CID 61438257
2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine
CID 62568713
2-N-[(3-fluorophenyl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine
CID 55089188
2-N-[(5-chlorothiophen-2-yl)methyl]-2-N,4-dimethylpentane-1,2-diamine
CID 61438169
1-N-[(5-chlorothiophen-2-yl)methyl]-2-N,2-N-diethylpropane-1,2-diamine
CID 115581225
2-N-butyl-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine
CID 62558184
2-N-[(5-chlorothiophen-2-yl)methyl]-1-N-cyclopropyl-2-N-methylbutane-1,2-diamine
CID 62430146
2-N-methyl-2-N-pentyl-1-N-prop-2-enylpropane-1,2-diamine
CID 62568971
N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 65232938

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-chlorothiophen-2-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine?
The IUPAC name of 2-N-[(5-chlorothiophen-2-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine (CID 62569774) is 2-N-[(5-chlorothiophen-2-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[(5-chlorothiophen-2-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine?
The canonical SMILES for 2-N-[(5-chlorothiophen-2-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine is C=CCNCC(C)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of 2-N-[(5-chlorothiophen-2-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine?
The InChIKey is IXKPZBKUXMSICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2S/c1-4-7-14-8-10(2)15(3)9-11-5-6-12(13)16-11/h4-6,10,14H,1,7-9H2,2-3H3.
What are the key properties of 2-N-[(5-chlorothiophen-2-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine?
2-N-[(5-chlorothiophen-2-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine has a molecular weight of 258.82 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-chlorothiophen-2-yl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine is sourced from PubChem (CID 62569774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).