3-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline

C12H16ClN5O — CID 61377370

IUPAC3-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline
SMILESCCOCCCn1nnnc1-c1ccc(N)cc1Cl
InChIInChI=1S/C12H16ClN5O/c1-2-19-7-3-6-18-12(15-16-17-18)10-5-4-9(14)8-11(10)13/h4-5,8H,2-3,6-7,14H2,1H3
InChIKeyLWNOPNKKWQEHMH-UHFFFAOYSA-N
MW281.75 g/mol
LogP2.00
Rot. Bonds6

About 3-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline

3-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline (PubChem CID 61377370) has the molecular formula C12H16ClN5O and a molecular weight of 281.75 g/mol. Its IUPAC name is 3-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline
PubChem CID61377370
Molecular FormulaC12H16ClN5O
Molecular Weight281.75 g/mol
Exact Mass281.10
IUPAC Name3-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline
SMILESCCOCCCn1nnnc1-c1ccc(N)cc1Cl
InChIInChI=1S/C12H16ClN5O/c1-2-19-7-3-6-18-12(15-16-17-18)10-5-4-9(14)8-11(10)13/h4-5,8H,2-3,6-7,14H2,1H3
InChIKeyLWNOPNKKWQEHMH-UHFFFAOYSA-N
XLogP2.00
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[1-(3-propoxypropyl)tetrazol-5-yl]aniline
CID 82946634
2-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline
CID 82787384
4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline
CID 82946463
3-chloro-2-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline
CID 63662561
2-[1-(3-ethoxypropyl)tetrazol-5-yl]-4-fluoroaniline
CID 61378138
4-chloro-3-(1-pentyltetrazol-5-yl)aniline
CID 61353076
3-(1-butyltetrazol-5-yl)-4-methylaniline
CID 61352668
3-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline
CID 65038854
3,4-dichloro-5-[1-[2-(2-methoxyethoxy)ethyl]tetrazol-5-yl]aniline
CID 107199505
2-(1-butyltetrazol-5-yl)-5-chloroaniline
CID 61353252
3-(1-butyltetrazol-5-yl)-4-fluoroaniline
CID 61351874
4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline
CID 61351469

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline (CID 61377370) is 3-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline is CCOCCCn1nnnc1-c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline?
The InChIKey is LWNOPNKKWQEHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O/c1-2-19-7-3-6-18-12(15-16-17-18)10-5-4-9(14)8-11(10)13/h4-5,8H,2-3,6-7,14H2,1H3.
What are the key properties of 3-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline?
3-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline has a molecular weight of 281.75 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61377370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).