4-amino-4-cyclopropyl-1-(methylamino)butane-1,2-diol

C8H18N2O2 — CID 159639696

IUPAC4-amino-4-cyclopropyl-1-(methylamino)butane-1,2-diol
SMILESCNC(O)C(O)CC(N)C1CC1
InChIInChI=1S/C8H18N2O2/c1-10-8(12)7(11)4-6(9)5-2-3-5/h5-8,10-12H,2-4,9H2,1H3
InChIKeyMQERHGJQVQOHJU-UHFFFAOYSA-N
MW174.24 g/mol
LogP-0.99
Rot. Bonds5

About 4-amino-4-cyclopropyl-1-(methylamino)butane-1,2-diol

4-amino-4-cyclopropyl-1-(methylamino)butane-1,2-diol (PubChem CID 159639696) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is 4-amino-4-cyclopropyl-1-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-4-cyclopropyl-1-(methylamino)butane-1,2-diol
PubChem CID159639696
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name4-amino-4-cyclopropyl-1-(methylamino)butane-1,2-diol
SMILESCNC(O)C(O)CC(N)C1CC1
InChIInChI=1S/C8H18N2O2/c1-10-8(12)7(11)4-6(9)5-2-3-5/h5-8,10-12H,2-4,9H2,1H3
InChIKeyMQERHGJQVQOHJU-UHFFFAOYSA-N
XLogP-0.99
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-amino-3-methylbutyl)-N-methylcyclohexan-1-amine
CID 116937215
(2R,4R)-4-amino-4-cyclohexylbutan-2-ol
CID 131096382
4-(1-aminopropyl)cyclohexan-1-ol
CID 116941798
1-amino-1-cyclohexyl-6-methylheptan-3-ol
CID 22367824
cyclopropyl(methylamino)methanol
CID 163511366
5-methyl-1-(4-propan-2-ylcyclohexyl)hexan-1-amine
CID 83161046
2-amino-1-cyclopropyl-4-methylpentan-1-ol
CID 62762197
1-(methylamino)pentane-1,2-diol
CID 57263326
1-amino-3-cyclopropylpropane-1,3-diol
CID 174886363
methyl 3-amino-3-cyclopropylpropanoate;hydrochloride
CID 71755746
(1R)-1-cyclopropylbutan-1-amine;hydrochloride
CID 155046187
1-cyclopropyl-4-methylpentane-1,2-diol
CID 103456758

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-cyclopropyl-1-(methylamino)butane-1,2-diol?
The IUPAC name of 4-amino-4-cyclopropyl-1-(methylamino)butane-1,2-diol (CID 159639696) is 4-amino-4-cyclopropyl-1-(methylamino)butane-1,2-diol.
What is the SMILES notation for 4-amino-4-cyclopropyl-1-(methylamino)butane-1,2-diol?
The canonical SMILES for 4-amino-4-cyclopropyl-1-(methylamino)butane-1,2-diol is CNC(O)C(O)CC(N)C1CC1.
What is the InChIKey of 4-amino-4-cyclopropyl-1-(methylamino)butane-1,2-diol?
The InChIKey is MQERHGJQVQOHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-10-8(12)7(11)4-6(9)5-2-3-5/h5-8,10-12H,2-4,9H2,1H3.
What are the key properties of 4-amino-4-cyclopropyl-1-(methylamino)butane-1,2-diol?
4-amino-4-cyclopropyl-1-(methylamino)butane-1,2-diol has a molecular weight of 174.24 g/mol, XLogP of -0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-cyclopropyl-1-(methylamino)butane-1,2-diol is sourced from PubChem (CID 159639696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).