4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline

C16H28N2O — CID 78935497

IUPAC4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline
SMILESCCC(CC)N(CCOC)c1ccc([C@H](C)N)cc1
InChIInChI=1S/C16H28N2O/c1-5-15(6-2)18(11-12-19-4)16-9-7-14(8-10-16)13(3)17/h7-10,13,15H,5-6,11-12,17H2,1-4H3/t13-/m0/s1
InChIKeyPSLFIGFTEVUNLX-ZDUSSCGKSA-N
MW264.41 g/mol
LogP3.35
Rot. Bonds8

About 4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline

4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline (PubChem CID 78935497) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline
PubChem CID78935497
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline
SMILESCCC(CC)N(CCOC)c1ccc([C@H](C)N)cc1
InChIInChI=1S/C16H28N2O/c1-5-15(6-2)18(11-12-19-4)16-9-7-14(8-10-16)13(3)17/h7-10,13,15H,5-6,11-12,17H2,1-4H3/t13-/m0/s1
InChIKeyPSLFIGFTEVUNLX-ZDUSSCGKSA-N
XLogP3.35
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.35
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

4-(1-aminoethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 55005527
2-[4-[(1R)-1-aminoethyl]-N-pentan-3-ylanilino]ethanol
CID 55188530
4-[(1R)-1-aminoethyl]-N,N-bis(2-methoxyethyl)aniline
CID 55189419
4-(1-aminoethyl)-N-(2-methoxyethyl)-N-methylaniline
CID 61427308
4-(1-aminoethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)aniline
CID 54984969
4-(1-aminoethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)aniline
CID 54987087
1-[4-[2-methoxyethyl(propan-2-yl)amino]phenyl]propan-1-ol
CID 114066905
4-[(1S)-1-aminoethyl]-N-butan-2-yl-N-ethylaniline
CID 63368258
6-(1-aminoethyl)-N-butan-2-yl-N-(2-methoxyethyl)pyridin-3-amine
CID 83122259
4-(1-aminoethyl)-N-butan-2-yl-N-butylaniline
CID 55005473
(1R)-1-[4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82951638
N-(2-methoxyethyl)-6-[1-(methylamino)ethyl]-N-pentan-3-ylpyridin-3-amine
CID 83122101

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline?
The IUPAC name of 4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline (CID 78935497) is 4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline is CCC(CC)N(CCOC)c1ccc([C@H](C)N)cc1.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline?
The InChIKey is PSLFIGFTEVUNLX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H28N2O/c1-5-15(6-2)18(11-12-19-4)16-9-7-14(8-10-16)13(3)17/h7-10,13,15H,5-6,11-12,17H2,1-4H3/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline?
4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline has a molecular weight of 264.41 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline is sourced from PubChem (CID 78935497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).