3-(4-propylheptan-4-ylamino)propan-1-ol;hydrochloride

C13H30ClNO — CID 3049082

IUPAC3-(4-propylheptan-4-ylamino)propan-1-ol;hydrochloride
SMILESCCCC(CCC)(CCC)NCCCO.Cl
InChIInChI=1S/C13H29NO.ClH/c1-4-8-13(9-5-2,10-6-3)14-11-7-12-15;/h14-15H,4-12H2,1-3H3;1H
InChIKeyJBHAAVBCOSTPQP-UHFFFAOYSA-N
MW251.84 g/mol
LogP3.52
Rot. Bonds10

About 3-(4-propylheptan-4-ylamino)propan-1-ol;hydrochloride

3-(4-propylheptan-4-ylamino)propan-1-ol;hydrochloride (PubChem CID 3049082) has the molecular formula C13H30ClNO and a molecular weight of 251.84 g/mol. Its IUPAC name is 3-(4-propylheptan-4-ylamino)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-(4-propylheptan-4-ylamino)propan-1-ol;hydrochloride
PubChem CID3049082
Molecular FormulaC13H30ClNO
Molecular Weight251.84 g/mol
Exact Mass251.20
IUPAC Name3-(4-propylheptan-4-ylamino)propan-1-ol;hydrochloride
SMILESCCCC(CCC)(CCC)NCCCO.Cl
InChIInChI=1S/C13H29NO.ClH/c1-4-8-13(9-5-2,10-6-3)14-11-7-12-15;/h14-15H,4-12H2,1-3H3;1H
InChIKeyJBHAAVBCOSTPQP-UHFFFAOYSA-N
XLogP3.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.84
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-propylheptan-4-ylamino)propan-1-ol;hydrochloride?
The IUPAC name of 3-(4-propylheptan-4-ylamino)propan-1-ol;hydrochloride (CID 3049082) is 3-(4-propylheptan-4-ylamino)propan-1-ol;hydrochloride.
What is the SMILES notation for 3-(4-propylheptan-4-ylamino)propan-1-ol;hydrochloride?
The canonical SMILES for 3-(4-propylheptan-4-ylamino)propan-1-ol;hydrochloride is CCCC(CCC)(CCC)NCCCO.Cl.
What is the InChIKey of 3-(4-propylheptan-4-ylamino)propan-1-ol;hydrochloride?
The InChIKey is JBHAAVBCOSTPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO.ClH/c1-4-8-13(9-5-2,10-6-3)14-11-7-12-15;/h14-15H,4-12H2,1-3H3;1H.
What are the key properties of 3-(4-propylheptan-4-ylamino)propan-1-ol;hydrochloride?
3-(4-propylheptan-4-ylamino)propan-1-ol;hydrochloride has a molecular weight of 251.84 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propylheptan-4-ylamino)propan-1-ol;hydrochloride is sourced from PubChem (CID 3049082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).