1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]ethane-1,2-diol

C14H22N2O2 — CID 117379648

IUPAC1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]ethane-1,2-diol
SMILESCN1CC(CN)CC1c1cccc(C(O)CO)c1
InChIInChI=1S/C14H22N2O2/c1-16-8-10(7-15)5-13(16)11-3-2-4-12(6-11)14(18)9-17/h2-4,6,10,13-14,17-18H,5,7-9,15H2,1H3
InChIKeyVDGGSXVYRMTIDN-UHFFFAOYSA-N
MW250.34 g/mol
LogP0.66
Rot. Bonds4

About 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]ethane-1,2-diol

1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]ethane-1,2-diol (PubChem CID 117379648) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]ethane-1,2-diol
PubChem CID117379648
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]ethane-1,2-diol
SMILESCN1CC(CN)CC1c1cccc(C(O)CO)c1
InChIInChI=1S/C14H22N2O2/c1-16-8-10(7-15)5-13(16)11-3-2-4-12(6-11)14(18)9-17/h2-4,6,10,13-14,17-18H,5,7-9,15H2,1H3
InChIKeyVDGGSXVYRMTIDN-UHFFFAOYSA-N
XLogP0.66
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]ethane-1,2-diol?
The IUPAC name of 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]ethane-1,2-diol (CID 117379648) is 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]ethane-1,2-diol.
What is the SMILES notation for 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]ethane-1,2-diol?
The canonical SMILES for 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]ethane-1,2-diol is CN1CC(CN)CC1c1cccc(C(O)CO)c1.
What is the InChIKey of 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]ethane-1,2-diol?
The InChIKey is VDGGSXVYRMTIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-16-8-10(7-15)5-13(16)11-3-2-4-12(6-11)14(18)9-17/h2-4,6,10,13-14,17-18H,5,7-9,15H2,1H3.
What are the key properties of 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]ethane-1,2-diol?
1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]ethane-1,2-diol has a molecular weight of 250.34 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]ethane-1,2-diol is sourced from PubChem (CID 117379648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).