N-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine

C17H28N2O — CID 43225581

IUPACN-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESCC(C)Oc1ccccc1CNCCCN1CCCC1
InChIInChI=1S/C17H28N2O/c1-15(2)20-17-9-4-3-8-16(17)14-18-10-7-13-19-11-5-6-12-19/h3-4,8-9,15,18H,5-7,10-14H2,1-2H3
InChIKeyKTXFAYQREGJCCY-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.05
Rot. Bonds8

About N-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine

N-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 43225581) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID43225581
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESCC(C)Oc1ccccc1CNCCCN1CCCC1
InChIInChI=1S/C17H28N2O/c1-15(2)20-17-9-4-3-8-16(17)14-18-10-7-13-19-11-5-6-12-19/h3-4,8-9,15,18H,5-7,10-14H2,1-2H3
InChIKeyKTXFAYQREGJCCY-UHFFFAOYSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-yl-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 60760080
3-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 115733033
3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 28657649
3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 54904730
N-[(2-propan-2-yloxyphenyl)methyl]-2-pyrrolidin-1-ylpropan-1-amine
CID 112727650
3-phenyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43220682
1-piperidin-1-yl-N-[(2-propan-2-yloxyphenyl)methyl]propan-2-amine
CID 43791734
3-(azepan-1-yl)-N-[[2-[1-(2-phenylpropyl)piperidin-4-yl]oxyphenyl]methyl]propan-1-amine
CID 25115116
2-methyl-5-[(2-propan-2-yloxyphenyl)methylamino]pentan-1-ol
CID 103859618
2-ethoxy-6-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 28657450
(1R,2R,3R,4S)-3-N-[(2-propan-2-yloxyphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495359
N-[(2,3-dimethylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 54941227

Frequently Asked Questions

What is the IUPAC name of N-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine (CID 43225581) is N-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine is CC(C)Oc1ccccc1CNCCCN1CCCC1.
What is the InChIKey of N-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is KTXFAYQREGJCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-15(2)20-17-9-4-3-8-16(17)14-18-10-7-13-19-11-5-6-12-19/h3-4,8-9,15,18H,5-7,10-14H2,1-2H3.
What are the key properties of N-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
N-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 276.42 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 43225581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).