3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine

C16H24N2O — CID 81061798

IUPAC3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine
SMILESCC(C)OCCN(C)Cc1ccc(C#CCN)cc1
InChIInChI=1S/C16H24N2O/c1-14(2)19-12-11-18(3)13-16-8-6-15(7-9-16)5-4-10-17/h6-9,14H,10-13,17H2,1-3H3
InChIKeyQRBWAXVBEFHMTP-UHFFFAOYSA-N
MW260.38 g/mol
LogP1.85
Rot. Bonds6

About 3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine

3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine (PubChem CID 81061798) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine
PubChem CID81061798
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine
SMILESCC(C)OCCN(C)Cc1ccc(C#CCN)cc1
InChIInChI=1S/C16H24N2O/c1-14(2)19-12-11-18(3)13-16-8-6-15(7-9-16)5-4-10-17/h6-9,14H,10-13,17H2,1-3H3
InChIKeyQRBWAXVBEFHMTP-UHFFFAOYSA-N
XLogP1.85
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 81061615
N-methyl-2-propan-2-yloxy-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]ethanamine
CID 174181431
2-amino-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenol
CID 81059455
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide
CID 81044725
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-cyclopropyl-N-methylpropanamide
CID 83149693
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154097
N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-methyl-2-propan-2-yloxyethanamine
CID 81058780
3-[4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]prop-2-yn-1-amine
CID 63838644
3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54969418
3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl-propan-2-ylamino]propanenitrile
CID 54996677
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide
CID 63246214
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-2-propan-2-yloxyethanamine
CID 81059488

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine (CID 81061798) is 3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine is CC(C)OCCN(C)Cc1ccc(C#CCN)cc1.
What is the InChIKey of 3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is QRBWAXVBEFHMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-14(2)19-12-11-18(3)13-16-8-6-15(7-9-16)5-4-10-17/h6-9,14H,10-13,17H2,1-3H3.
What are the key properties of 3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine?
3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine has a molecular weight of 260.38 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 81061798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).