N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine

C14H17N5 — CID 116642927

IUPACN-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine
SMILESCC#CCCNC(C)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C14H17N5/c1-3-4-5-9-15-12(2)13-7-6-8-14(10-13)19-11-16-17-18-19/h6-8,10-12,15H,5,9H2,1-2H3
InChIKeyTVLFJLKSYKXLNF-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.73
Rot. Bonds5

About N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine

N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine (PubChem CID 116642927) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine.

Molecular Properties

Compound NameN-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine
PubChem CID116642927
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC NameN-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine
SMILESCC#CCCNC(C)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C14H17N5/c1-3-4-5-9-15-12(2)13-7-6-8-14(10-13)19-11-16-17-18-19/h6-8,10-12,15H,5,9H2,1-2H3
InChIKeyTVLFJLKSYKXLNF-UHFFFAOYSA-N
XLogP1.73
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 61166998
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
4-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butanamide
CID 60865372
N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 103902546
N-[(1-propan-2-ylcyclopropyl)methyl]-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 103903267
N-(pyridin-2-ylmethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 43195693
2-hydroxy-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]propanamide
CID 106171764
1-[3-(tetrazol-1-yl)phenyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 43204738
1-[3-(tetrazol-1-yl)phenyl]-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine
CID 63830975
N-(1,2-oxazol-5-ylmethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 106415586
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 61281098

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine?
The IUPAC name of N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine (CID 116642927) is N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine.
What is the SMILES notation for N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine?
The canonical SMILES for N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine is CC#CCCNC(C)c1cccc(-n2cnnn2)c1.
What is the InChIKey of N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine?
The InChIKey is TVLFJLKSYKXLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5/c1-3-4-5-9-15-12(2)13-7-6-8-14(10-13)19-11-16-17-18-19/h6-8,10-12,15H,5,9H2,1-2H3.
What are the key properties of N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine?
N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine has a molecular weight of 255.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine is sourced from PubChem (CID 116642927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).