2-[(4-amino-1-hydroxybutyl)amino]-2-methylpropane-1,3-diol

C8H20N2O3 — CID 129181186

IUPAC2-[(4-amino-1-hydroxybutyl)amino]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NC(O)CCCN
InChIInChI=1S/C8H20N2O3/c1-8(5-11,6-12)10-7(13)3-2-4-9/h7,10-13H,2-6,9H2,1H3
InChIKeyWFHRQQMQOQGTED-UHFFFAOYSA-N
MW192.26 g/mol
LogP-1.62
Rot. Bonds7

About 2-[(4-amino-1-hydroxybutyl)amino]-2-methylpropane-1,3-diol

2-[(4-amino-1-hydroxybutyl)amino]-2-methylpropane-1,3-diol (PubChem CID 129181186) has the molecular formula C8H20N2O3 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-[(4-amino-1-hydroxybutyl)amino]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(4-amino-1-hydroxybutyl)amino]-2-methylpropane-1,3-diol
PubChem CID129181186
Molecular FormulaC8H20N2O3
Molecular Weight192.26 g/mol
Exact Mass192.15
IUPAC Name2-[(4-amino-1-hydroxybutyl)amino]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NC(O)CCCN
InChIInChI=1S/C8H20N2O3/c1-8(5-11,6-12)10-7(13)3-2-4-9/h7,10-13H,2-6,9H2,1H3
InChIKeyWFHRQQMQOQGTED-UHFFFAOYSA-N
XLogP-1.62
TPSA98.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-hydroxyacetic acid
CID 87824147
(2S)-5-amino-2-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]pentanoic acid
CID 175712617
5-amino-2-tert-butylpentan-1-ol
CID 59516739
6-amino-2-(tert-butylamino)hexanamide
CID 138534378
7-amino-3-(tert-butylamino)heptan-2-one
CID 89488673
5-amino-N-(1,4-dihydroxybutyl)pentanamide
CID 90749374
5-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylpentanamide
CID 107865586
2-(but-3-en-2-ylamino)-2-methylpropane-1,3-diol
CID 107907644
6-amino-3-(2-aminoethyl)hexan-2-one
CID 22709233
(4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one
CID 177276653
2-[(5-amino-1-methoxypentan-2-yl)amino]-2-ethylpropane-1,3-diol
CID 107864954
(2S)-5-amino-2-methylpentan-1-ol
CID 94975378

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1-hydroxybutyl)amino]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[(4-amino-1-hydroxybutyl)amino]-2-methylpropane-1,3-diol (CID 129181186) is 2-[(4-amino-1-hydroxybutyl)amino]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[(4-amino-1-hydroxybutyl)amino]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[(4-amino-1-hydroxybutyl)amino]-2-methylpropane-1,3-diol is CC(CO)(CO)NC(O)CCCN.
What is the InChIKey of 2-[(4-amino-1-hydroxybutyl)amino]-2-methylpropane-1,3-diol?
The InChIKey is WFHRQQMQOQGTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O3/c1-8(5-11,6-12)10-7(13)3-2-4-9/h7,10-13H,2-6,9H2,1H3.
What are the key properties of 2-[(4-amino-1-hydroxybutyl)amino]-2-methylpropane-1,3-diol?
2-[(4-amino-1-hydroxybutyl)amino]-2-methylpropane-1,3-diol has a molecular weight of 192.26 g/mol, XLogP of -1.62, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1-hydroxybutyl)amino]-2-methylpropane-1,3-diol is sourced from PubChem (CID 129181186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).