4-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline

C17H28N2O — CID 63817545

IUPAC4-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline
SMILESCCC(N)Cc1ccc(N(CC)CC2CCCO2)cc1
InChIInChI=1S/C17H28N2O/c1-3-15(18)12-14-7-9-16(10-8-14)19(4-2)13-17-6-5-11-20-17/h7-10,15,17H,3-6,11-13,18H2,1-2H3
InChIKeyPGKKMAAOVMIVTE-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.97
Rot. Bonds7

About 4-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline

4-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline (PubChem CID 63817545) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 4-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline
PubChem CID63817545
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name4-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline
SMILESCCC(N)Cc1ccc(N(CC)CC2CCCO2)cc1
InChIInChI=1S/C17H28N2O/c1-3-15(18)12-14-7-9-16(10-8-14)19(4-2)13-17-6-5-11-20-17/h7-10,15,17H,3-6,11-13,18H2,1-2H3
InChIKeyPGKKMAAOVMIVTE-UHFFFAOYSA-N
XLogP2.97
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline
CID 63817012
4-(2-aminobutyl)-N,2-dimethyl-N-(oxolan-2-ylmethyl)aniline
CID 63817565
6-(1-aminopropyl)-N-ethyl-N-(oxolan-2-ylmethyl)pyridin-3-amine
CID 112584290
4-[ethyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 61435563
N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133274078
N-ethyl-4-[(2-methoxyethylamino)methyl]-N-(oxolan-2-ylmethyl)aniline
CID 63060813
4-(2-aminobutyl)-N-ethyl-N-propylaniline
CID 55237765
1-N-ethyl-3-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 57108655
4-[ethyl(oxolan-2-ylmethyl)amino]-2-methylbenzenecarbothioamide
CID 81276787
4-[(1R)-1-aminopropyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114066089
1-[4-methoxy-3-(oxolan-2-ylmethoxy)phenyl]butan-2-amine
CID 60906922
2-(2-aminobutyl)-5-chloro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114861241

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 4-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline (CID 63817545) is 4-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 4-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 4-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline is CCC(N)Cc1ccc(N(CC)CC2CCCO2)cc1.
What is the InChIKey of 4-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is PGKKMAAOVMIVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-3-15(18)12-14-7-9-16(10-8-14)19(4-2)13-17-6-5-11-20-17/h7-10,15,17H,3-6,11-13,18H2,1-2H3.
What are the key properties of 4-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline?
4-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 276.42 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminobutyl)-N-ethyl-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 63817545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).