4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol

C16H21NO — CID 54969840

IUPAC4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol
SMILESCCN(Cc1cccc(C#CCCO)c1)C1CC1
InChIInChI=1S/C16H21NO/c1-2-17(16-9-10-16)13-15-8-5-7-14(12-15)6-3-4-11-18/h5,7-8,12,16,18H,2,4,9-11,13H2,1H3
InChIKeyVVLGLPVXCYYPCD-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.40
Rot. Bonds5

About 4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol

4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol (PubChem CID 54969840) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol
PubChem CID54969840
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol
SMILESCCN(Cc1cccc(C#CCCO)c1)C1CC1
InChIInChI=1S/C16H21NO/c1-2-17(16-9-10-16)13-15-8-5-7-14(12-15)6-3-4-11-18/h5,7-8,12,16,18H,2,4,9-11,13H2,1H3
InChIKeyVVLGLPVXCYYPCD-UHFFFAOYSA-N
XLogP2.40
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
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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Related Compounds

4-[3-(diethylaminomethyl)phenyl]but-3-yn-1-ol
CID 54969736
4-[3-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969699
1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea
CID 79162479
4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969690
4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79482196
1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154096
3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea
CID 116658755
3-[3-[[cyclopropyl(ethyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79710746
4-[3-[[2-methoxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54970325
(3-pent-1-ynylphenyl)methanol
CID 11159609
N-cyclopropyl-3-(4-hydroxybut-1-ynyl)-N-propylbenzenesulfonamide
CID 60845310
4-[3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79698130

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol (CID 54969840) is 4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol is CCN(Cc1cccc(C#CCCO)c1)C1CC1.
What is the InChIKey of 4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol?
The InChIKey is VVLGLPVXCYYPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-2-17(16-9-10-16)13-15-8-5-7-14(12-15)6-3-4-11-18/h5,7-8,12,16,18H,2,4,9-11,13H2,1H3.
What are the key properties of 4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol?
4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol has a molecular weight of 243.35 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 4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 54969840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).