1-(3-hydroxypropylamino)hexan-2-ylcarbamic acid

C10H22N2O3 — CID 166728861

IUPAC1-(3-hydroxypropylamino)hexan-2-ylcarbamic acid
SMILESCCCCC(CNCCCO)NC(=O)O
InChIInChI=1S/C10H22N2O3/c1-2-3-5-9(12-10(14)15)8-11-6-4-7-13/h9,11-13H,2-8H2,1H3,(H,14,15)
InChIKeyLETKRQHPFYWJKK-UHFFFAOYSA-N
MW218.30 g/mol
LogP0.78
Rot. Bonds9

About 1-(3-hydroxypropylamino)hexan-2-ylcarbamic acid

1-(3-hydroxypropylamino)hexan-2-ylcarbamic acid (PubChem CID 166728861) has the molecular formula C10H22N2O3 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(3-hydroxypropylamino)hexan-2-ylcarbamic acid.

Molecular Properties

Compound Name1-(3-hydroxypropylamino)hexan-2-ylcarbamic acid
PubChem CID166728861
Molecular FormulaC10H22N2O3
Molecular Weight218.30 g/mol
Exact Mass218.16
IUPAC Name1-(3-hydroxypropylamino)hexan-2-ylcarbamic acid
SMILESCCCCC(CNCCCO)NC(=O)O
InChIInChI=1S/C10H22N2O3/c1-2-3-5-9(12-10(14)15)8-11-6-4-7-13/h9,11-13H,2-8H2,1H3,(H,14,15)
InChIKeyLETKRQHPFYWJKK-UHFFFAOYSA-N
XLogP0.78
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-1-hydroxyheptan-4-yl]carbamic acid
CID 87839547
tetracosan-7-ylcarbamic acid
CID 174971308
1-methylsulfanylheptan-3-ylcarbamic acid
CID 155346909
4-hydroxy-N-octan-4-ylbutanamide
CID 106022325
5-hydroxypentan-2-ylcarbamic acid
CID 87586302
2-oxoheptan-3-ylcarbamic acid
CID 87957715
2-(propylaminomethyl)hexanoic acid;dihydrochloride
CID 142749196
3-hydroxy-4-(octadecylamino)butanoic acid
CID 87708231
(3R)-3-hydroxy-N-[6-oxo-1-(pentylamino)hexan-2-yl]tetradecanamide
CID 91135893
13-[2-(3-hydroxypropylamino)ethyl]pentacosane-12,14-dione
CID 87067960
acetic acid;bis(2-(butylamino)ethanol)
CID 172848833
3-[1-(tetradecylamino)propan-2-ylamino]propan-1-ol
CID 139697693

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropylamino)hexan-2-ylcarbamic acid?
The IUPAC name of 1-(3-hydroxypropylamino)hexan-2-ylcarbamic acid (CID 166728861) is 1-(3-hydroxypropylamino)hexan-2-ylcarbamic acid.
What is the SMILES notation for 1-(3-hydroxypropylamino)hexan-2-ylcarbamic acid?
The canonical SMILES for 1-(3-hydroxypropylamino)hexan-2-ylcarbamic acid is CCCCC(CNCCCO)NC(=O)O.
What is the InChIKey of 1-(3-hydroxypropylamino)hexan-2-ylcarbamic acid?
The InChIKey is LETKRQHPFYWJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O3/c1-2-3-5-9(12-10(14)15)8-11-6-4-7-13/h9,11-13H,2-8H2,1H3,(H,14,15).
What are the key properties of 1-(3-hydroxypropylamino)hexan-2-ylcarbamic acid?
1-(3-hydroxypropylamino)hexan-2-ylcarbamic acid has a molecular weight of 218.30 g/mol, XLogP of 0.78, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropylamino)hexan-2-ylcarbamic acid is sourced from PubChem (CID 166728861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).