5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol;hydrochloride

C15H22ClNO — CID 2835459

IUPAC5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol;hydrochloride
SMILESCC(O)C#CCN(Cc1ccccc1)C(C)C.Cl
InChIInChI=1S/C15H21NO.ClH/c1-13(2)16(11-7-8-14(3)17)12-15-9-5-4-6-10-15;/h4-6,9-10,13-14,17H,11-12H2,1-3H3;1H
InChIKeyHLNMLJWVNJNDNI-UHFFFAOYSA-N
MW267.80 g/mol
LogP2.70
Rot. Bonds4

About 5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol;hydrochloride

5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol;hydrochloride (PubChem CID 2835459) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol;hydrochloride.

Molecular Properties

Compound Name5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol;hydrochloride
PubChem CID2835459
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol;hydrochloride
SMILESCC(O)C#CCN(Cc1ccccc1)C(C)C.Cl
InChIInChI=1S/C15H21NO.ClH/c1-13(2)16(11-7-8-14(3)17)12-15-9-5-4-6-10-15;/h4-6,9-10,13-14,17H,11-12H2,1-3H3;1H
InChIKeyHLNMLJWVNJNDNI-UHFFFAOYSA-N
XLogP2.70
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol;hydrochloride?
The IUPAC name of 5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol;hydrochloride (CID 2835459) is 5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol;hydrochloride.
What is the SMILES notation for 5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol;hydrochloride?
The canonical SMILES for 5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol;hydrochloride is CC(O)C#CCN(Cc1ccccc1)C(C)C.Cl.
What is the InChIKey of 5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol;hydrochloride?
The InChIKey is HLNMLJWVNJNDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO.ClH/c1-13(2)16(11-7-8-14(3)17)12-15-9-5-4-6-10-15;/h4-6,9-10,13-14,17H,11-12H2,1-3H3;1H.
What are the key properties of 5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol;hydrochloride?
5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol;hydrochloride has a molecular weight of 267.80 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(propan-2-yl)amino]pent-3-yn-2-ol;hydrochloride is sourced from PubChem (CID 2835459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).