N-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine

C12H16ClN5O — CID 62761535

IUPACN-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine
SMILESCOc1ccc(Cl)c(-n2nnnc2CNC(C)C)c1
InChIInChI=1S/C12H16ClN5O/c1-8(2)14-7-12-15-16-17-18(12)11-6-9(19-3)4-5-10(11)13/h4-6,8,14H,7H2,1-3H3
InChIKeyIIIGKLKLNXJMDK-UHFFFAOYSA-N
MW281.75 g/mol
LogP1.82
Rot. Bonds5

About N-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine

N-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine (PubChem CID 62761535) has the molecular formula C12H16ClN5O and a molecular weight of 281.75 g/mol. Its IUPAC name is N-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine
PubChem CID62761535
Molecular FormulaC12H16ClN5O
Molecular Weight281.75 g/mol
Exact Mass281.10
IUPAC NameN-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine
SMILESCOc1ccc(Cl)c(-n2nnnc2CNC(C)C)c1
InChIInChI=1S/C12H16ClN5O/c1-8(2)14-7-12-15-16-17-18(12)11-6-9(19-3)4-5-10(11)13/h4-6,8,14H,7H2,1-3H3
InChIKeyIIIGKLKLNXJMDK-UHFFFAOYSA-N
XLogP1.82
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine (CID 62761535) is N-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine is COc1ccc(Cl)c(-n2nnnc2CNC(C)C)c1.
What is the InChIKey of N-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine?
The InChIKey is IIIGKLKLNXJMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O/c1-8(2)14-7-12-15-16-17-18(12)11-6-9(19-3)4-5-10(11)13/h4-6,8,14H,7H2,1-3H3.
What are the key properties of N-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine?
N-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine has a molecular weight of 281.75 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 62761535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).