[3-[(2-methylpropylamino)methyl]phenyl] ethanesulfonate

C13H21NO3S — CID 3321893

IUPAC[3-[(2-methylpropylamino)methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CNCC(C)C)c1
InChIInChI=1S/C13H21NO3S/c1-4-18(15,16)17-13-7-5-6-12(8-13)10-14-9-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyZFLWRBGFOKTKTB-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.16
Rot. Bonds7

About [3-[(2-methylpropylamino)methyl]phenyl] ethanesulfonate

[3-[(2-methylpropylamino)methyl]phenyl] ethanesulfonate (PubChem CID 3321893) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is [3-[(2-methylpropylamino)methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[(2-methylpropylamino)methyl]phenyl] ethanesulfonate
PubChem CID3321893
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name[3-[(2-methylpropylamino)methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CNCC(C)C)c1
InChIInChI=1S/C13H21NO3S/c1-4-18(15,16)17-13-7-5-6-12(8-13)10-14-9-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyZFLWRBGFOKTKTB-UHFFFAOYSA-N
XLogP2.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(furan-2-ylmethylamino)methyl]phenyl] ethanesulfonate
CID 3545443
2-methyl-N-[(3-pentan-2-yloxyphenyl)methyl]propan-1-amine
CID 107890981
2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid
CID 102535865
methyl 2-[3-[(2-methylpropylamino)methyl]phenoxy]acetate
CID 63057754
N-methyl-2-[3-[(2-methylpropylamino)methyl]phenoxy]propanamide
CID 63056226
3-[(2-methylpropylamino)methyl]benzenesulfonyl fluoride
CID 153373569
2-methyl-1-[3-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol
CID 114492020
(2R)-N-[(3-methoxyphenyl)methyl]-2-methylbutan-1-amine
CID 93345240
2-ethoxy-N-[(3-ethoxyphenyl)methyl]propan-1-amine
CID 115655619
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291308
1-methoxy-3-[3-[(2-methylpropylamino)methyl]phenoxy]propan-2-ol
CID 63928987
[3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4581489

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropylamino)methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[(2-methylpropylamino)methyl]phenyl] ethanesulfonate (CID 3321893) is [3-[(2-methylpropylamino)methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[(2-methylpropylamino)methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[(2-methylpropylamino)methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cccc(CNCC(C)C)c1.
What is the InChIKey of [3-[(2-methylpropylamino)methyl]phenyl] ethanesulfonate?
The InChIKey is ZFLWRBGFOKTKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-4-18(15,16)17-13-7-5-6-12(8-13)10-14-9-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3.
What are the key properties of [3-[(2-methylpropylamino)methyl]phenyl] ethanesulfonate?
[3-[(2-methylpropylamino)methyl]phenyl] ethanesulfonate has a molecular weight of 271.38 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropylamino)methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 3321893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).