butan-1-amine;toluene;hydrate

C11H21NO — CID 174894398

IUPACbutan-1-amine;toluene;hydrate
SMILESCCCCN.Cc1ccccc1.O
InChIInChI=1S/C7H8.C4H11N.H2O/c1-7-5-3-2-4-6-7;1-2-3-4-5;/h2-6H,1H3;2-5H2,1H3;1H2
InChIKeyPFEIVEQTCNIJKE-UHFFFAOYSA-N
MW183.30 g/mol
LogP1.92
Rot. Bonds2

About butan-1-amine;toluene;hydrate

butan-1-amine;toluene;hydrate (PubChem CID 174894398) has the molecular formula C11H21NO and a molecular weight of 183.30 g/mol. Its IUPAC name is butan-1-amine;toluene;hydrate.

Molecular Properties

Compound Namebutan-1-amine;toluene;hydrate
PubChem CID174894398
Molecular FormulaC11H21NO
Molecular Weight183.30 g/mol
Exact Mass183.16
IUPAC Namebutan-1-amine;toluene;hydrate
SMILESCCCCN.Cc1ccccc1.O
InChIInChI=1S/C7H8.C4H11N.H2O/c1-7-5-3-2-4-6-7;1-2-3-4-5;/h2-6H,1H3;2-5H2,1H3;1H2
InChIKeyPFEIVEQTCNIJKE-UHFFFAOYSA-N
XLogP1.92
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butan-1-amine;toluene;hydrate?
The IUPAC name of butan-1-amine;toluene;hydrate (CID 174894398) is butan-1-amine;toluene;hydrate.
What is the SMILES notation for butan-1-amine;toluene;hydrate?
The canonical SMILES for butan-1-amine;toluene;hydrate is CCCCN.Cc1ccccc1.O.
What is the InChIKey of butan-1-amine;toluene;hydrate?
The InChIKey is PFEIVEQTCNIJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C4H11N.H2O/c1-7-5-3-2-4-6-7;1-2-3-4-5;/h2-6H,1H3;2-5H2,1H3;1H2.
What are the key properties of butan-1-amine;toluene;hydrate?
butan-1-amine;toluene;hydrate has a molecular weight of 183.30 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;toluene;hydrate is sourced from PubChem (CID 174894398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).