3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol

C17H21NO — CID 64521221

IUPAC3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(CN(CC2CC2)C2CC2)cc1
InChIInChI=1S/C17H21NO/c19-11-1-2-14-3-5-15(6-4-14)12-18(17-9-10-17)13-16-7-8-16/h3-6,16-17,19H,7-13H2
InChIKeyKSXDHTIQBRDNAE-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.40
Rot. Bonds5

About 3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol

3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 64521221) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
PubChem CID64521221
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(CN(CC2CC2)C2CC2)cc1
InChIInChI=1S/C17H21NO/c19-11-1-2-14-3-5-15(6-4-14)12-18(17-9-10-17)13-16-7-8-16/h3-6,16-17,19H,7-13H2
InChIKeyKSXDHTIQBRDNAE-UHFFFAOYSA-N
XLogP2.40
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.40
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 3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol (CID 64521221) is 3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol is OCC#Cc1ccc(CN(CC2CC2)C2CC2)cc1.
What is the InChIKey of 3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is KSXDHTIQBRDNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c19-11-1-2-14-3-5-15(6-4-14)12-18(17-9-10-17)13-16-7-8-16/h3-6,16-17,19H,7-13H2.
What are the key properties of 3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 255.36 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 64521221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).