2-amino-4-(methylamino)-1-(4-pentoxyphenyl)butan-1-ol

C16H28N2O2 — CID 83932555

IUPAC2-amino-4-(methylamino)-1-(4-pentoxyphenyl)butan-1-ol
SMILESCCCCCOc1ccc(C(O)C(N)CCNC)cc1
InChIInChI=1S/C16H28N2O2/c1-3-4-5-12-20-14-8-6-13(7-9-14)16(19)15(17)10-11-18-2/h6-9,15-16,18-19H,3-5,10-12,17H2,1-2H3
InChIKeyWXOUDEUWIDRRPU-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.23
Rot. Bonds10

About 2-amino-4-(methylamino)-1-(4-pentoxyphenyl)butan-1-ol

2-amino-4-(methylamino)-1-(4-pentoxyphenyl)butan-1-ol (PubChem CID 83932555) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-amino-4-(methylamino)-1-(4-pentoxyphenyl)butan-1-ol.

Molecular Properties

Compound Name2-amino-4-(methylamino)-1-(4-pentoxyphenyl)butan-1-ol
PubChem CID83932555
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name2-amino-4-(methylamino)-1-(4-pentoxyphenyl)butan-1-ol
SMILESCCCCCOc1ccc(C(O)C(N)CCNC)cc1
InChIInChI=1S/C16H28N2O2/c1-3-4-5-12-20-14-8-6-13(7-9-14)16(19)15(17)10-11-18-2/h6-9,15-16,18-19H,3-5,10-12,17H2,1-2H3
InChIKeyWXOUDEUWIDRRPU-UHFFFAOYSA-N
XLogP2.23
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-4-(methylamino)-1-(4-pentoxyphenyl)butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-(4-butylphenyl)-4-(methylamino)butan-1-ol
CID 83921763
bis(4-octoxyphenyl)methanol
CID 139262063
(1R)-1-(4-pentoxyphenyl)ethanol
CID 25324369
3-amino-3-(4-decoxyphenyl)propan-1-ol
CID 170874519
3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol
CID 171863238
1-(4-butoxyphenyl)-2-methylbutan-1-ol
CID 105116550
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
CID 7452438
(1S)-1-(4-octoxyphenyl)propan-1-amine
CID 78944099
1,4-dipentoxybenzene
CID 18314717
methyl 2-(4-pentoxyphenyl)propanoate
CID 69403046

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(methylamino)-1-(4-pentoxyphenyl)butan-1-ol?
The IUPAC name of 2-amino-4-(methylamino)-1-(4-pentoxyphenyl)butan-1-ol (CID 83932555) is 2-amino-4-(methylamino)-1-(4-pentoxyphenyl)butan-1-ol.
What is the SMILES notation for 2-amino-4-(methylamino)-1-(4-pentoxyphenyl)butan-1-ol?
The canonical SMILES for 2-amino-4-(methylamino)-1-(4-pentoxyphenyl)butan-1-ol is CCCCCOc1ccc(C(O)C(N)CCNC)cc1.
What is the InChIKey of 2-amino-4-(methylamino)-1-(4-pentoxyphenyl)butan-1-ol?
The InChIKey is WXOUDEUWIDRRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-3-4-5-12-20-14-8-6-13(7-9-14)16(19)15(17)10-11-18-2/h6-9,15-16,18-19H,3-5,10-12,17H2,1-2H3.
What are the key properties of 2-amino-4-(methylamino)-1-(4-pentoxyphenyl)butan-1-ol?
2-amino-4-(methylamino)-1-(4-pentoxyphenyl)butan-1-ol has a molecular weight of 280.41 g/mol, XLogP of 2.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(methylamino)-1-(4-pentoxyphenyl)butan-1-ol is sourced from PubChem (CID 83932555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).