N-(5,5-dihydroxypentyl)-N-methylethanimidamide

C8H18N2O2 — CID 142132180

IUPACN-(5,5-dihydroxypentyl)-N-methylethanimidamide
SMILES[H]/N=C(\C)N(C)CCCCC(O)O
InChIInChI=1S/C8H18N2O2/c1-7(9)10(2)6-4-3-5-8(11)12/h8-9,11-12H,3-6H2,1-2H3/b9-7+
InChIKeyFZVNTBLAXVBMKP-VQHVLOKHSA-N
MW174.24 g/mol
LogP0.40
Rot. Bonds5

About N-(5,5-dihydroxypentyl)-N-methylethanimidamide

N-(5,5-dihydroxypentyl)-N-methylethanimidamide (PubChem CID 142132180) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is N-(5,5-dihydroxypentyl)-N-methylethanimidamide.

Molecular Properties

Compound NameN-(5,5-dihydroxypentyl)-N-methylethanimidamide
PubChem CID142132180
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC NameN-(5,5-dihydroxypentyl)-N-methylethanimidamide
SMILES[H]/N=C(\C)N(C)CCCCC(O)O
InChIInChI=1S/C8H18N2O2/c1-7(9)10(2)6-4-3-5-8(11)12/h8-9,11-12H,3-6H2,1-2H3/b9-7+
InChIKeyFZVNTBLAXVBMKP-VQHVLOKHSA-N
XLogP0.40
TPSA67.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-Hydroxypentyl(methyl)amino]butanimidamide
CID 107200190
5-[5-Hydroxypentyl(methyl)amino]pentanimidamide
CID 107200211

Frequently Asked Questions

What is the IUPAC name of N-(5,5-dihydroxypentyl)-N-methylethanimidamide?
The IUPAC name of N-(5,5-dihydroxypentyl)-N-methylethanimidamide (CID 142132180) is N-(5,5-dihydroxypentyl)-N-methylethanimidamide.
What is the SMILES notation for N-(5,5-dihydroxypentyl)-N-methylethanimidamide?
The canonical SMILES for N-(5,5-dihydroxypentyl)-N-methylethanimidamide is [H]/N=C(\C)N(C)CCCCC(O)O.
What is the InChIKey of N-(5,5-dihydroxypentyl)-N-methylethanimidamide?
The InChIKey is FZVNTBLAXVBMKP-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-7(9)10(2)6-4-3-5-8(11)12/h8-9,11-12H,3-6H2,1-2H3/b9-7+.
What are the key properties of N-(5,5-dihydroxypentyl)-N-methylethanimidamide?
N-(5,5-dihydroxypentyl)-N-methylethanimidamide has a molecular weight of 174.24 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dihydroxypentyl)-N-methylethanimidamide is sourced from PubChem (CID 142132180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).