1-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine

C17H25N3S — CID 114929836

IUPAC1-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine
SMILESCCc1cnc(C(C)NCC(N)CCc2ccccc2)s1
InChIInChI=1S/C17H25N3S/c1-3-16-12-20-17(21-16)13(2)19-11-15(18)10-9-14-7-5-4-6-8-14/h4-8,12-13,15,19H,3,9-11,18H2,1-2H3
InChIKeyMOGISNMRVKNNEV-UHFFFAOYSA-N
MW303.48 g/mol
LogP3.32
Rot. Bonds8

About 1-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine

1-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine (PubChem CID 114929836) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is 1-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine
PubChem CID114929836
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC Name1-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine
SMILESCCc1cnc(C(C)NCC(N)CCc2ccccc2)s1
InChIInChI=1S/C17H25N3S/c1-3-16-12-20-17(21-16)13(2)19-11-15(18)10-9-14-7-5-4-6-8-14/h4-8,12-13,15,19H,3,9-11,18H2,1-2H3
InChIKeyMOGISNMRVKNNEV-UHFFFAOYSA-N
XLogP3.32
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(5-ethyl-1,3-thiazol-2-yl)-N-[(4-trimethylsilylphenyl)methyl]ethanamine
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N-[(3,5-dimethylphenyl)methyl]-1-(5-ethyl-1,3-thiazol-2-yl)ethanamine
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N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-phenylimidazol-2-amine
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1-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-methylpropan-2-ol
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1-(5-ethyl-1,3-thiazol-2-yl)-N-[(3-nitrophenyl)methyl]ethanamine
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N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(2-methylphenyl)ethanamine
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3-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-N,N-dimethylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine?
The IUPAC name of 1-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine (CID 114929836) is 1-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine.
What is the SMILES notation for 1-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine?
The canonical SMILES for 1-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine is CCc1cnc(C(C)NCC(N)CCc2ccccc2)s1.
What is the InChIKey of 1-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine?
The InChIKey is MOGISNMRVKNNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-3-16-12-20-17(21-16)13(2)19-11-15(18)10-9-14-7-5-4-6-8-14/h4-8,12-13,15,19H,3,9-11,18H2,1-2H3.
What are the key properties of 1-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine?
1-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine has a molecular weight of 303.48 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-phenylbutane-1,2-diamine is sourced from PubChem (CID 114929836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).