4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride

C16H27ClN2O3 — CID 120962016

IUPAC4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCCCOc1ccc(CNCC2CNCC2O)cc1OC.Cl
InChIInChI=1S/C16H26N2O3.ClH/c1-3-6-21-15-5-4-12(7-16(15)20-2)8-17-9-13-10-18-11-14(13)19;/h4-5,7,13-14,17-19H,3,6,8-11H2,1-2H3;1H
InChIKeyPYXPNISBWRVMNQ-UHFFFAOYSA-N
MW330.86 g/mol
LogP1.58
Rot. Bonds8

About 4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride

4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride (PubChem CID 120962016) has the molecular formula C16H27ClN2O3 and a molecular weight of 330.86 g/mol. Its IUPAC name is 4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
PubChem CID120962016
Molecular FormulaC16H27ClN2O3
Molecular Weight330.86 g/mol
Exact Mass330.17
IUPAC Name4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCCCOc1ccc(CNCC2CNCC2O)cc1OC.Cl
InChIInChI=1S/C16H26N2O3.ClH/c1-3-6-21-15-5-4-12(7-16(15)20-2)8-17-9-13-10-18-11-14(13)19;/h4-5,7,13-14,17-19H,3,6,8-11H2,1-2H3;1H
InChIKeyPYXPNISBWRVMNQ-UHFFFAOYSA-N
XLogP1.58
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120963111
4-[[(4-methoxy-3-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962110
4-[[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962652
4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963112
2-[(3-methoxy-4-propoxyphenyl)methylamino]ethanol
CID 29225754
2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride
CID 120962274
4-[[(3-iodo-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962135
N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 29225928
1-[(3-methoxy-4-propoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 110932531
4-[[(3-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963056
2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 120962275
N-[2-[(3-methoxy-4-propoxyphenyl)methylamino]ethyl]acetamide
CID 82364748

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The IUPAC name of 4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride (CID 120962016) is 4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for 4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for 4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride is CCCOc1ccc(CNCC2CNCC2O)cc1OC.Cl.
What is the InChIKey of 4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The InChIKey is PYXPNISBWRVMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3.ClH/c1-3-6-21-15-5-4-12(7-16(15)20-2)8-17-9-13-10-18-11-14(13)19;/h4-5,7,13-14,17-19H,3,6,8-11H2,1-2H3;1H.
What are the key properties of 4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride has a molecular weight of 330.86 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 120962016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).