3-[1-[4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol

C18H30N2O — CID 63070356

IUPAC3-[1-[4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol
SMILESCC(C)CNCc1ccc(N2CCCC2CCCO)cc1
InChIInChI=1S/C18H30N2O/c1-15(2)13-19-14-16-7-9-18(10-8-16)20-11-3-5-17(20)6-4-12-21/h7-10,15,17,19,21H,3-6,11-14H2,1-2H3
InChIKeyVAEIVCWTCQKTOR-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.17
Rot. Bonds8

About 3-[1-[4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol

3-[1-[4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol (PubChem CID 63070356) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-[1-[4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol
PubChem CID63070356
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name3-[1-[4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol
SMILESCC(C)CNCc1ccc(N2CCCC2CCCO)cc1
InChIInChI=1S/C18H30N2O/c1-15(2)13-19-14-16-7-9-18(10-8-16)20-11-3-5-17(20)6-4-12-21/h7-10,15,17,19,21H,3-6,11-14H2,1-2H3
InChIKeyVAEIVCWTCQKTOR-UHFFFAOYSA-N
XLogP3.17
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[1-[4-[(cyclopropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol
CID 62467251
3-[1-[4-(1-hydroxyethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 62467233
3-[1-[4-[1-(ethylamino)ethyl]phenyl]pyrrolidin-2-yl]propan-1-ol
CID 62467222
4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzaldehyde
CID 62468113
1-[4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]phenyl]ethanone
CID 62469358
3-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 62648788
3-[1-[6-[1-(methylamino)ethyl]-3-pyridinyl]pyrrolidin-2-yl]propan-1-ol
CID 83122531
3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 81148737
3-[1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]pyrrolidin-2-yl]propan-1-ol
CID 83122786
[1-[4-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 63059898
3-[1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 55076409
N-[[4-(2-ethylpyrrolidin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 63059703

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-[4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol (CID 63070356) is 3-[1-[4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-[4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol is CC(C)CNCc1ccc(N2CCCC2CCCO)cc1.
What is the InChIKey of 3-[1-[4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol?
The InChIKey is VAEIVCWTCQKTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-15(2)13-19-14-16-7-9-18(10-8-16)20-11-3-5-17(20)6-4-12-21/h7-10,15,17,19,21H,3-6,11-14H2,1-2H3.
What are the key properties of 3-[1-[4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol?
3-[1-[4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol has a molecular weight of 290.45 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 63070356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).