2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline

C12H16ClN5O — CID 112580492

IUPAC2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline
SMILESCOCC(C)Cn1nnnc1-c1cccc(N)c1Cl
InChIInChI=1S/C12H16ClN5O/c1-8(7-19-2)6-18-12(15-16-17-18)9-4-3-5-10(14)11(9)13/h3-5,8H,6-7,14H2,1-2H3
InChIKeyCOXPDSMKYXVXIE-UHFFFAOYSA-N
MW281.75 g/mol
LogP1.86
Rot. Bonds5

About 2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline

2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline (PubChem CID 112580492) has the molecular formula C12H16ClN5O and a molecular weight of 281.75 g/mol. Its IUPAC name is 2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline
PubChem CID112580492
Molecular FormulaC12H16ClN5O
Molecular Weight281.75 g/mol
Exact Mass281.10
IUPAC Name2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline
SMILESCOCC(C)Cn1nnnc1-c1cccc(N)c1Cl
InChIInChI=1S/C12H16ClN5O/c1-8(7-19-2)6-18-12(15-16-17-18)9-4-3-5-10(14)11(9)13/h3-5,8H,6-7,14H2,1-2H3
InChIKeyCOXPDSMKYXVXIE-UHFFFAOYSA-N
XLogP1.86
TPSA78.85 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 ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline
CID 112580505
2-chloro-3-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline
CID 115936270
2-[1-(2-methylbutyl)tetrazol-5-yl]aniline
CID 62692080
1-(3-methoxy-2-methylpropyl)tetrazol-5-amine
CID 79505930
2-chloro-3-[1-(2-methyl-2-methylsulfonylpropyl)tetrazol-5-yl]aniline
CID 115936289
3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-2-chloroaniline
CID 115936227
2-chloro-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
CID 115936272
3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline
CID 63663648
4-[5-(2-chloro-3-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160482
2-[1-(2,3-dimethylbutyl)tetrazol-5-yl]-6-methylaniline
CID 64599453
2-chloro-3-[1-(3,5-dimethylphenyl)tetrazol-5-yl]aniline
CID 115936198
2-chloro-3-[1-(3-methylphenyl)tetrazol-5-yl]aniline
CID 115936201

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline (CID 112580492) is 2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline is COCC(C)Cn1nnnc1-c1cccc(N)c1Cl.
What is the InChIKey of 2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline?
The InChIKey is COXPDSMKYXVXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O/c1-8(7-19-2)6-18-12(15-16-17-18)9-4-3-5-10(14)11(9)13/h3-5,8H,6-7,14H2,1-2H3.
What are the key properties of 2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline?
2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline has a molecular weight of 281.75 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 112580492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).