3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol

C14H22N2O2 — CID 170828840

IUPAC3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol
SMILESNCC(O)C(O)c1cccc(CN2CCCC2)c1
InChIInChI=1S/C14H22N2O2/c15-9-13(17)14(18)12-5-3-4-11(8-12)10-16-6-1-2-7-16/h3-5,8,13-14,17-18H,1-2,6-7,9-10,15H2
InChIKeyCNEFOJWUSMSRLQ-UHFFFAOYSA-N
MW250.34 g/mol
LogP0.64
Rot. Bonds5

About 3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol

3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol (PubChem CID 170828840) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol
PubChem CID170828840
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol
SMILESNCC(O)C(O)c1cccc(CN2CCCC2)c1
InChIInChI=1S/C14H22N2O2/c15-9-13(17)14(18)12-5-3-4-11(8-12)10-16-6-1-2-7-16/h3-5,8,13-14,17-18H,1-2,6-7,9-10,15H2
InChIKeyCNEFOJWUSMSRLQ-UHFFFAOYSA-N
XLogP0.64
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-azido-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol
CID 170826844
3-amino-1-(3-piperidin-1-ylphenyl)propane-1,2-diol
CID 170828843
tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate
CID 170832938
2-[3-(piperidin-1-ylmethyl)phenyl]propan-1-ol
CID 117339044
2-[3-(pyrrolidin-1-ylmethyl)phenyl]propan-1-ol
CID 117313419
3-(azepan-1-ylmethyl)aniline
CID 6484183
3-[3-(pyrrolidin-1-ylmethyl)phenyl]propan-1-amine
CID 117311503
1-[3-(aminomethyl)phenyl]propane-1,2,3-triol
CID 170817590
3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
3-(pyrrolidin-1-ylmethyl)benzenethiol
CID 46785609
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol (CID 170828840) is 3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol is NCC(O)C(O)c1cccc(CN2CCCC2)c1.
What is the InChIKey of 3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol?
The InChIKey is CNEFOJWUSMSRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c15-9-13(17)14(18)12-5-3-4-11(8-12)10-16-6-1-2-7-16/h3-5,8,13-14,17-18H,1-2,6-7,9-10,15H2.
What are the key properties of 3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol?
3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol has a molecular weight of 250.34 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 170828840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).