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

C15H19ClN2S — CID 55017456

IUPAC1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-1-phenylpropane-1,2-diamine
SMILESCC(N)C(c1ccccc1)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C15H19ClN2S/c1-11(17)15(12-6-4-3-5-7-12)18(2)10-13-8-9-14(16)19-13/h3-9,11,15H,10,17H2,1-2H3
InChIKeyIXIROBUUTOPDPE-UHFFFAOYSA-N
MW294.85 g/mol
LogP3.92
Rot. Bonds5

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

1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-1-phenylpropane-1,2-diamine (PubChem CID 55017456) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-1-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-1-phenylpropane-1,2-diamine
PubChem CID55017456
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC Name1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-1-phenylpropane-1,2-diamine
SMILESCC(N)C(c1ccccc1)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C15H19ClN2S/c1-11(17)15(12-6-4-3-5-7-12)18(2)10-13-8-9-14(16)19-13/h3-9,11,15H,10,17H2,1-2H3
InChIKeyIXIROBUUTOPDPE-UHFFFAOYSA-N
XLogP3.92
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine
CID 112736530
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylacetic acid
CID 61441934
1-N-[(4-bromothiophen-2-yl)methyl]-1-N-methyl-1-phenylpropane-1,2-diamine
CID 55017742
N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-2-phenylpropane-1,3-diamine
CID 61438822
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-methyl-3-phenylpropanamide;hydrochloride
CID 119688298
4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline
CID 78934665
2-N-[(5-chlorothiophen-2-yl)methyl]-2-N,4-dimethylpentane-1,2-diamine
CID 61438169
2-N-[(5-chlorothiophen-2-yl)methyl]-2-N,3-dimethylpentane-1,2-diamine
CID 61438257
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(1S)-1-phenylethyl]acetamide
CID 9294268
N-benzyl-2-[(5-chlorothiophen-2-yl)methyl-methylamino]propanamide
CID 51178868
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 60937566
2-N-[(5-chlorothiophen-2-yl)methyl]-1-N-ethyl-2-N-methylpropane-1,2-diamine
CID 62429792

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-1-phenylpropane-1,2-diamine?
The IUPAC name of 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-1-phenylpropane-1,2-diamine (CID 55017456) is 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-1-phenylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-1-phenylpropane-1,2-diamine?
The canonical SMILES for 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-1-phenylpropane-1,2-diamine is CC(N)C(c1ccccc1)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-1-phenylpropane-1,2-diamine?
The InChIKey is IXIROBUUTOPDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S/c1-11(17)15(12-6-4-3-5-7-12)18(2)10-13-8-9-14(16)19-13/h3-9,11,15H,10,17H2,1-2H3.
What are the key properties of 1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-1-phenylpropane-1,2-diamine?
1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-1-phenylpropane-1,2-diamine has a molecular weight of 294.85 g/mol, XLogP of 3.92, 5 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-methyl-1-phenylpropane-1,2-diamine is sourced from PubChem (CID 55017456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).