N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C13H19N5OS — CID 6485937

IUPACN-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCOc1ccccc1CNCCCSc1nnnn1C
InChIInChI=1S/C13H19N5OS/c1-18-13(15-16-17-18)20-9-5-8-14-10-11-6-3-4-7-12(11)19-2/h3-4,6-7,14H,5,8-10H2,1-2H3
InChIKeyUJEHTICHPZYQAA-UHFFFAOYSA-N
MW293.40 g/mol
LogP1.49
Rot. Bonds8

About N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 6485937) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID6485937
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC NameN-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCOc1ccccc1CNCCCSc1nnnn1C
InChIInChI=1S/C13H19N5OS/c1-18-13(15-16-17-18)20-9-5-8-14-10-11-6-3-4-7-12(11)19-2/h3-4,6-7,14H,5,8-10H2,1-2H3
InChIKeyUJEHTICHPZYQAA-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-[(5-chloro-2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485966
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333695
2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide
CID 17053377
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530317
2-[2-methoxy-6-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17053376
N-[(2-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718433
N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060117
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725132
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66529114
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725145
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4724883

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 6485937) is N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is COc1ccccc1CNCCCSc1nnnn1C.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is UJEHTICHPZYQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-18-13(15-16-17-18)20-9-5-8-14-10-11-6-3-4-7-12(11)19-2/h3-4,6-7,14H,5,8-10H2,1-2H3.
What are the key properties of N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine 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-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 6485937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).