N-[[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]methyl]propan-1-amine

C13H18ClN5 — CID 62761167

IUPACN-[[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1CCc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClN5/c1-2-8-15-10-13-16-17-18-19(13)9-7-11-3-5-12(14)6-4-11/h3-6,15H,2,7-10H2,1H3
InChIKeyIABODJYJJQIMJM-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.07
Rot. Bonds7

About N-[[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]methyl]propan-1-amine

N-[[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]methyl]propan-1-amine (PubChem CID 62761167) has the molecular formula C13H18ClN5 and a molecular weight of 279.77 g/mol. Its IUPAC name is N-[[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]methyl]propan-1-amine
PubChem CID62761167
Molecular FormulaC13H18ClN5
Molecular Weight279.77 g/mol
Exact Mass279.13
IUPAC NameN-[[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1CCc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClN5/c1-2-8-15-10-13-16-17-18-19(13)9-7-11-3-5-12(14)6-4-11/h3-6,15H,2,7-10H2,1H3
InChIKeyIABODJYJJQIMJM-UHFFFAOYSA-N
XLogP2.07
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[2-(2-fluorophenyl)ethyl]tetrazol-5-yl]methyl]propan-1-amine
CID 55109484
1-[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]-N-ethylethanamine
CID 103085817
N-[[1-(3-phenylbutyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62988235
N-[[1-(2-cyclopentylethyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62735608
N-[[1-[(3-bromophenyl)methyl]tetrazol-5-yl]methyl]propan-1-amine
CID 62762781
N-[[1-(4-chloro-2-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 107639450
N-[[1-(2-ethyl-2-methylsulfanylbutyl)tetrazol-5-yl]methyl]propan-1-amine
CID 114116961
N-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]propan-2-amine
CID 62736869
N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride
CID 53346680
N-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62736140
N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 2976228
2-methoxy-N-[[1-[2-(3-methoxyphenyl)ethyl]tetrazol-5-yl]methyl]ethanamine
CID 107853847

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]methyl]propan-1-amine (CID 62761167) is N-[[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]methyl]propan-1-amine is CCCNCc1nnnn1CCc1ccc(Cl)cc1.
What is the InChIKey of N-[[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]methyl]propan-1-amine?
The InChIKey is IABODJYJJQIMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5/c1-2-8-15-10-13-16-17-18-19(13)9-7-11-3-5-12(14)6-4-11/h3-6,15H,2,7-10H2,1H3.
What are the key properties of N-[[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]methyl]propan-1-amine?
N-[[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]methyl]propan-1-amine has a molecular weight of 279.77 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 62761167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).