1-(3,5-dichloro-2-methoxyphenyl)-N-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]methanamine

C17H17Cl2N5O — CID 3109941

IUPAC1-(3,5-dichloro-2-methoxyphenyl)-N-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]methanamine
SMILESCNC(c1cc(Cl)cc(Cl)c1OC)c1nnnn1-c1cccc(C)c1
InChIInChI=1S/C17H17Cl2N5O/c1-10-5-4-6-12(7-10)24-17(21-22-23-24)15(20-2)13-8-11(18)9-14(19)16(13)25-3/h4-9,15,20H,1-3H3
InChIKeyGQLFRUQVCQSDKM-UHFFFAOYSA-N
MW378.26 g/mol
LogP3.59
Rot. Bonds5

About 1-(3,5-dichloro-2-methoxyphenyl)-N-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]methanamine

1-(3,5-dichloro-2-methoxyphenyl)-N-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]methanamine (PubChem CID 3109941) has the molecular formula C17H17Cl2N5O and a molecular weight of 378.26 g/mol. Its IUPAC name is 1-(3,5-dichloro-2-methoxyphenyl)-N-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]methanamine.

Molecular Properties

Compound Name1-(3,5-dichloro-2-methoxyphenyl)-N-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]methanamine
PubChem CID3109941
Molecular FormulaC17H17Cl2N5O
Molecular Weight378.26 g/mol
Exact Mass377.08
IUPAC Name1-(3,5-dichloro-2-methoxyphenyl)-N-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]methanamine
SMILESCNC(c1cc(Cl)cc(Cl)c1OC)c1nnnn1-c1cccc(C)c1
InChIInChI=1S/C17H17Cl2N5O/c1-10-5-4-6-12(7-10)24-17(21-22-23-24)15(20-2)13-8-11(18)9-14(19)16(13)25-3/h4-9,15,20H,1-3H3
InChIKeyGQLFRUQVCQSDKM-UHFFFAOYSA-N
XLogP3.59
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-2-methoxyphenyl)-N-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]methanamine?
The IUPAC name of 1-(3,5-dichloro-2-methoxyphenyl)-N-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]methanamine (CID 3109941) is 1-(3,5-dichloro-2-methoxyphenyl)-N-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]methanamine.
What is the SMILES notation for 1-(3,5-dichloro-2-methoxyphenyl)-N-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]methanamine?
The canonical SMILES for 1-(3,5-dichloro-2-methoxyphenyl)-N-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]methanamine is CNC(c1cc(Cl)cc(Cl)c1OC)c1nnnn1-c1cccc(C)c1.
What is the InChIKey of 1-(3,5-dichloro-2-methoxyphenyl)-N-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]methanamine?
The InChIKey is GQLFRUQVCQSDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O/c1-10-5-4-6-12(7-10)24-17(21-22-23-24)15(20-2)13-8-11(18)9-14(19)16(13)25-3/h4-9,15,20H,1-3H3.
What are the key properties of 1-(3,5-dichloro-2-methoxyphenyl)-N-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]methanamine?
1-(3,5-dichloro-2-methoxyphenyl)-N-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]methanamine has a molecular weight of 378.26 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-2-methoxyphenyl)-N-methyl-1-[1-(3-methylphenyl)tetrazol-5-yl]methanamine is sourced from PubChem (CID 3109941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).