1-(pentylamino)propan-2-ol;hydrate

C8H21NO2 — CID 173220039

IUPAC1-(pentylamino)propan-2-ol;hydrate
SMILESCCCCCNCC(C)O.O
InChIInChI=1S/C8H19NO.H2O/c1-3-4-5-6-9-7-8(2)10;/h8-10H,3-7H2,1-2H3;1H2
InChIKeyLXTZHGHXHJHIQG-UHFFFAOYSA-N
MW163.26 g/mol
LogP0.32
Rot. Bonds6

About 1-(pentylamino)propan-2-ol;hydrate

1-(pentylamino)propan-2-ol;hydrate (PubChem CID 173220039) has the molecular formula C8H21NO2 and a molecular weight of 163.26 g/mol. Its IUPAC name is 1-(pentylamino)propan-2-ol;hydrate.

Molecular Properties

Compound Name1-(pentylamino)propan-2-ol;hydrate
PubChem CID173220039
Molecular FormulaC8H21NO2
Molecular Weight163.26 g/mol
Exact Mass163.16
IUPAC Name1-(pentylamino)propan-2-ol;hydrate
SMILESCCCCCNCC(C)O.O
InChIInChI=1S/C8H19NO.H2O/c1-3-4-5-6-9-7-8(2)10;/h8-10H,3-7H2,1-2H3;1H2
InChIKeyLXTZHGHXHJHIQG-UHFFFAOYSA-N
XLogP0.32
TPSA63.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(pentylamino)propan-2-ol
CID 3016247
(2S)-1-(hexadecylamino)propan-2-ol
CID 96570879
2-(octadecylamino)ethane-1,1-diol;hydrate
CID 173098579
2-(hexadecylamino)ethane-1,1-diol
CID 87604065
2-(pentacosylamino)ethane-1,1-diol
CID 87068456
[2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium
CID 78225533
2-(heptadecylamino)ethane-1,1-diol;hydrobromide
CID 175162321
1-[2-[2-[2-[2-[2-(2-hydroxypropylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]dodecan-2-ol
CID 165109724
5-[[(2R)-2-hydroxypropyl]amino]pentan-2-ol
CID 106131822
1-(octadecylamino)butan-2-ol
CID 174541083
1-(3-silylpropylamino)propan-2-ol
CID 165030604
2,3-dimethyl-N-pentylbutan-1-amine
CID 64570276

Frequently Asked Questions

What is the IUPAC name of 1-(pentylamino)propan-2-ol;hydrate?
The IUPAC name of 1-(pentylamino)propan-2-ol;hydrate (CID 173220039) is 1-(pentylamino)propan-2-ol;hydrate.
What is the SMILES notation for 1-(pentylamino)propan-2-ol;hydrate?
The canonical SMILES for 1-(pentylamino)propan-2-ol;hydrate is CCCCCNCC(C)O.O.
What is the InChIKey of 1-(pentylamino)propan-2-ol;hydrate?
The InChIKey is LXTZHGHXHJHIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO.H2O/c1-3-4-5-6-9-7-8(2)10;/h8-10H,3-7H2,1-2H3;1H2.
What are the key properties of 1-(pentylamino)propan-2-ol;hydrate?
1-(pentylamino)propan-2-ol;hydrate has a molecular weight of 163.26 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pentylamino)propan-2-ol;hydrate is sourced from PubChem (CID 173220039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).