3,5-dichloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methylaniline

C12H13Cl2N5 — CID 146129530

IUPAC3,5-dichloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methylaniline
SMILESCc1c(Cl)cc(NCc2nnnn2C2CC2)cc1Cl
InChIInChI=1S/C12H13Cl2N5/c1-7-10(13)4-8(5-11(7)14)15-6-12-16-17-18-19(12)9-2-3-9/h4-5,9,15H,2-3,6H2,1H3
InChIKeyXLMXHGBRGRNDEW-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.24
Rot. Bonds4

About 3,5-dichloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methylaniline

3,5-dichloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methylaniline (PubChem CID 146129530) has the molecular formula C12H13Cl2N5 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3,5-dichloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methylaniline.

Molecular Properties

Compound Name3,5-dichloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methylaniline
PubChem CID146129530
Molecular FormulaC12H13Cl2N5
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name3,5-dichloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methylaniline
SMILESCc1c(Cl)cc(NCc2nnnn2C2CC2)cc1Cl
InChIInChI=1S/C12H13Cl2N5/c1-7-10(13)4-8(5-11(7)14)15-6-12-16-17-18-19(12)9-2-3-9/h4-5,9,15H,2-3,6H2,1H3
InChIKeyXLMXHGBRGRNDEW-UHFFFAOYSA-N
XLogP3.24
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-cyclopropyltetrazol-5-yl)methyl]-2-methyl-1-phenylpropan-1-amine
CID 86922272
2-methyl-N-[[1-(4-propylcyclohexyl)tetrazol-5-yl]methyl]propan-2-amine
CID 62761526
N-methyl-1-[1-(oxan-4-yl)tetrazol-5-yl]methanamine
CID 62737642
N-[(1-cyclopropyltetrazol-5-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline
CID 97013740
2-chloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-5-nitrobenzamide
CID 71869727
N-[(1-cyclohexyltetrazol-5-yl)methyl]-1,1-diphenylmethanamine
CID 57399061
N-[(1-cyclopropyltetrazol-5-yl)methyl]-2-methyloxolan-3-amine
CID 115892141
1-(3-chlorophenyl)-3-[(1-cyclopentyltetrazol-5-yl)methyl]urea
CID 30295842
N-[(1-cyclopropyltetrazol-5-yl)methyl]-1-thiophen-3-ylmethanamine
CID 115656745
2-methoxy-N-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methyl]ethanamine
CID 62737442
methyl 2-[(1-cyclopropyltetrazol-5-yl)methylamino]-2-phenylacetate
CID 62109806
3,5-dichloro-N-[(1-propyltetrazol-5-yl)methyl]aniline
CID 78822521

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methylaniline?
The IUPAC name of 3,5-dichloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methylaniline (CID 146129530) is 3,5-dichloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methylaniline.
What is the SMILES notation for 3,5-dichloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methylaniline?
The canonical SMILES for 3,5-dichloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methylaniline is Cc1c(Cl)cc(NCc2nnnn2C2CC2)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methylaniline?
The InChIKey is XLMXHGBRGRNDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5/c1-7-10(13)4-8(5-11(7)14)15-6-12-16-17-18-19(12)9-2-3-9/h4-5,9,15H,2-3,6H2,1H3.
What are the key properties of 3,5-dichloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methylaniline?
3,5-dichloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methylaniline has a molecular weight of 298.18 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(1-cyclopropyltetrazol-5-yl)methyl]-4-methylaniline is sourced from PubChem (CID 146129530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).