4-ethylsulfanyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]butan-2-amine

C15H23N5S — CID 115725419

IUPAC4-ethylsulfanyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]butan-2-amine
SMILESCCSCCC(C)NC(C)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C15H23N5S/c1-4-21-9-8-12(2)17-13(3)14-6-5-7-15(10-14)20-11-16-18-19-20/h5-7,10-13,17H,4,8-9H2,1-3H3
InChIKeyHEKYAAVZTZUVNR-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.84
Rot. Bonds8

About 4-ethylsulfanyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]butan-2-amine

4-ethylsulfanyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]butan-2-amine (PubChem CID 115725419) has the molecular formula C15H23N5S and a molecular weight of 305.45 g/mol. Its IUPAC name is 4-ethylsulfanyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]butan-2-amine.

Molecular Properties

Compound Name4-ethylsulfanyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]butan-2-amine
PubChem CID115725419
Molecular FormulaC15H23N5S
Molecular Weight305.45 g/mol
Exact Mass305.17
IUPAC Name4-ethylsulfanyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]butan-2-amine
SMILESCCSCCC(C)NC(C)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C15H23N5S/c1-4-21-9-8-12(2)17-13(3)14-6-5-7-15(10-14)20-11-16-18-19-20/h5-7,10-13,17H,4,8-9H2,1-3H3
InChIKeyHEKYAAVZTZUVNR-UHFFFAOYSA-N
XLogP2.84
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butan-1-ol
CID 103785088
N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 103902546
2,2-dimethyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 61166998
N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine
CID 116642927
N-(2-methylsulfinylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 115720609
3-methoxy-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 43205101
N-butan-2-yl-3-(tetrazol-1-yl)benzamide
CID 42651210
N-[(1-propan-2-ylcyclopropyl)methyl]-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 103903267
4-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butanamide
CID 60865372
3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]phenol
CID 43207009
N-[1-(3-chlorophenyl)ethyl]-3-(tetrazol-1-yl)aniline
CID 43683959
N'-ethyl-N'-[1-[3-(tetrazol-1-yl)phenyl]ethyl]ethane-1,2-diamine
CID 66657935

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]butan-2-amine?
The IUPAC name of 4-ethylsulfanyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]butan-2-amine (CID 115725419) is 4-ethylsulfanyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]butan-2-amine.
What is the SMILES notation for 4-ethylsulfanyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]butan-2-amine?
The canonical SMILES for 4-ethylsulfanyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]butan-2-amine is CCSCCC(C)NC(C)c1cccc(-n2cnnn2)c1.
What is the InChIKey of 4-ethylsulfanyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]butan-2-amine?
The InChIKey is HEKYAAVZTZUVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5S/c1-4-21-9-8-12(2)17-13(3)14-6-5-7-15(10-14)20-11-16-18-19-20/h5-7,10-13,17H,4,8-9H2,1-3H3.
What are the key properties of 4-ethylsulfanyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]butan-2-amine?
4-ethylsulfanyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]butan-2-amine has a molecular weight of 305.45 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]butan-2-amine is sourced from PubChem (CID 115725419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).