N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

C13H19N5OS — CID 4718433

IUPACN-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCCOc1ccccc1CNCCSc1nnnn1C
InChIInChI=1S/C13H19N5OS/c1-3-19-12-7-5-4-6-11(12)10-14-8-9-20-13-15-16-17-18(13)2/h4-7,14H,3,8-10H2,1-2H3
InChIKeyYHULQVQKUIFYFI-UHFFFAOYSA-N
MW293.40 g/mol
LogP1.49
Rot. Bonds8

About N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 4718433) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID4718433
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC NameN-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCCOc1ccccc1CNCCSc1nnnn1C
InChIInChI=1S/C13H19N5OS/c1-3-19-12-7-5-4-6-11(12)10-14-8-9-20-13-15-16-17-18(13)2/h4-7,14H,3,8-10H2,1-2H3
InChIKeyYHULQVQKUIFYFI-UHFFFAOYSA-N
XLogP1.49
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485942
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4724402
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718131
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66531779
N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485937
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4724883
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212634
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 66532694
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17292632
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725132
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4719581
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 2997126

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 4718433) is N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is CCOc1ccccc1CNCCSc1nnnn1C.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is YHULQVQKUIFYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-3-19-12-7-5-4-6-11(12)10-14-8-9-20-13-15-16-17-18(13)2/h4-7,14H,3,8-10H2,1-2H3.
What are the key properties of N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 293.40 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 4718433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).