4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine

C17H28N2O — CID 61493668

IUPAC4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine
SMILESCC(N)CCc1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C17H28N2O/c1-15(18)5-6-16-7-9-17(10-8-16)20-14-4-13-19-11-2-3-12-19/h7-10,15H,2-6,11-14,18H2,1H3
InChIKeyXXHCRYJOORCXOE-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.83
Rot. Bonds8

About 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine

4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine (PubChem CID 61493668) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine
PubChem CID61493668
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine
SMILESCC(N)CCc1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C17H28N2O/c1-15(18)5-6-16-7-9-17(10-8-16)20-14-4-13-19-11-2-3-12-19/h7-10,15H,2-6,11-14,18H2,1H3
InChIKeyXXHCRYJOORCXOE-UHFFFAOYSA-N
XLogP2.83
TPSA38.49 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 ≤ 52.83
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

1-[3-(4-propylphenoxy)propyl]azepane
CID 91586553
ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate
CID 67547983
4-[4-(3-phenylpropoxy)phenyl]butan-2-amine
CID 43094230
4-[4-(3-ethoxypropoxy)phenyl]butan-2-amine
CID 65175903
5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentan-1-ol
CID 52937427
1-[2-(4-propylphenoxy)ethyl]pyrrolidine
CID 54244276
N-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-ylidene]hydroxylamine
CID 76905275
2-piperidin-1-yl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 10269848
4-[4-[3-(2-methoxyethoxy)propoxy]phenyl]butan-2-amine
CID 103408958
1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane
CID 161298234
2-[4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
CID 68784634
1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
CID 73346061

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine?
The IUPAC name of 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine (CID 61493668) is 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine.
What is the SMILES notation for 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine?
The canonical SMILES for 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine is CC(N)CCc1ccc(OCCCN2CCCC2)cc1.
What is the InChIKey of 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine?
The InChIKey is XXHCRYJOORCXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-15(18)5-6-16-7-9-17(10-8-16)20-14-4-13-19-11-2-3-12-19/h7-10,15H,2-6,11-14,18H2,1H3.
What are the key properties of 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine?
4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine has a molecular weight of 276.42 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine is sourced from PubChem (CID 61493668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).