N-[(4-methoxyphenyl)methoxy]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C13H19N5O2S — CID 88786569

IUPACN-[(4-methoxyphenyl)methoxy]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCOc1ccc(CONCCCSc2nnnn2C)cc1
InChIInChI=1S/C13H19N5O2S/c1-18-13(15-16-17-18)21-9-3-8-14-20-10-11-4-6-12(19-2)7-5-11/h4-7,14H,3,8-10H2,1-2H3
InChIKeyRPGQHLPXFGLRHI-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.42
Rot. Bonds9

About N-[(4-methoxyphenyl)methoxy]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[(4-methoxyphenyl)methoxy]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 88786569) has the molecular formula C13H19N5O2S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methoxy]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methoxy]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID88786569
Molecular FormulaC13H19N5O2S
Molecular Weight309.39 g/mol
Exact Mass309.13
IUPAC NameN-[(4-methoxyphenyl)methoxy]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCOc1ccc(CONCCCSc2nnnn2C)cc1
InChIInChI=1S/C13H19N5O2S/c1-18-13(15-16-17-18)21-9-3-8-14-20-10-11-4-6-12(19-2)7-5-11/h4-7,14H,3,8-10H2,1-2H3
InChIKeyRPGQHLPXFGLRHI-UHFFFAOYSA-N
XLogP1.42
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060117
[4-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]phenyl]methanamine
CID 43530185
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66536199
N-[(4-ethylphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17060129
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 78760300
N-[4-(4-methoxyphenyl)butan-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 51095217
N-[(2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485937
N-[(4-methoxyphenyl)methoxy]hexan-1-amine
CID 54757761
N,N-dimethyl-4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]aniline;dihydrochloride
CID 17060165
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66536349
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66529114
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725205

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methoxy]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[(4-methoxyphenyl)methoxy]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 88786569) is N-[(4-methoxyphenyl)methoxy]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methoxy]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methoxy]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is COc1ccc(CONCCCSc2nnnn2C)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methoxy]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is RPGQHLPXFGLRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-18-13(15-16-17-18)21-9-3-8-14-20-10-11-4-6-12(19-2)7-5-11/h4-7,14H,3,8-10H2,1-2H3.
What are the key properties of N-[(4-methoxyphenyl)methoxy]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[(4-methoxyphenyl)methoxy]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 309.39 g/mol, XLogP of 1.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methoxy]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 88786569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).