1-[4-[3-(3-ethoxypropoxy)prop-1-ynyl]phenyl]-N-methylethanamine

C17H25NO2 — CID 135173952

IUPAC1-[4-[3-(3-ethoxypropoxy)prop-1-ynyl]phenyl]-N-methylethanamine
SMILESCCOCCCOCC#Cc1ccc(C(C)NC)cc1
InChIInChI=1S/C17H25NO2/c1-4-19-13-6-14-20-12-5-7-16-8-10-17(11-9-16)15(2)18-3/h8-11,15,18H,4,6,12-14H2,1-3H3
InChIKeyNFVIYJFMGZQRAP-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.76
Rot. Bonds8

About 1-[4-[3-(3-ethoxypropoxy)prop-1-ynyl]phenyl]-N-methylethanamine

1-[4-[3-(3-ethoxypropoxy)prop-1-ynyl]phenyl]-N-methylethanamine (PubChem CID 135173952) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[4-[3-(3-ethoxypropoxy)prop-1-ynyl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-[3-(3-ethoxypropoxy)prop-1-ynyl]phenyl]-N-methylethanamine
PubChem CID135173952
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-[4-[3-(3-ethoxypropoxy)prop-1-ynyl]phenyl]-N-methylethanamine
SMILESCCOCCCOCC#Cc1ccc(C(C)NC)cc1
InChIInChI=1S/C17H25NO2/c1-4-19-13-6-14-20-12-5-7-16-8-10-17(11-9-16)15(2)18-3/h8-11,15,18H,4,6,12-14H2,1-3H3
InChIKeyNFVIYJFMGZQRAP-UHFFFAOYSA-N
XLogP2.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(ethoxymethylsulfanyl)phenyl]-N-methylethanamine
CID 65366968
1-[3-(3-ethoxypropoxy)phenyl]-N-methylethanamine
CID 65176672
4-[1-(2-ethoxyethylamino)ethyl]benzonitrile
CID 43590856
1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one
CID 142365185
1-[3-[3-[4-[(1R)-1-(methylamino)ethyl]phenoxy]propoxy]propoxy]propan-2-one
CID 126671533
4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile
CID 60880983
1-(3-ethoxyprop-1-ynyl)-4-(4-ethynylphenyl)benzene
CID 89056662
(1S)-1-[4-(3-ethoxypropoxy)phenyl]ethanol
CID 65175040
3-[4-[1-(methylamino)ethyl]phenoxy]propan-1-ol
CID 43285961
N-[2-(3-phenylprop-2-ynoxy)ethyl]propan-2-amine
CID 62341837
1-[3-chloro-4-(2-ethoxyethoxy)phenyl]-N-methylethanamine
CID 62911552
2-chloro-N-(2-ethoxyethyl)-N-ethyl-4-[1-(methylamino)ethyl]aniline
CID 63697573

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-ethoxypropoxy)prop-1-ynyl]phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-[3-(3-ethoxypropoxy)prop-1-ynyl]phenyl]-N-methylethanamine (CID 135173952) is 1-[4-[3-(3-ethoxypropoxy)prop-1-ynyl]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-[3-(3-ethoxypropoxy)prop-1-ynyl]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-[3-(3-ethoxypropoxy)prop-1-ynyl]phenyl]-N-methylethanamine is CCOCCCOCC#Cc1ccc(C(C)NC)cc1.
What is the InChIKey of 1-[4-[3-(3-ethoxypropoxy)prop-1-ynyl]phenyl]-N-methylethanamine?
The InChIKey is NFVIYJFMGZQRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-19-13-6-14-20-12-5-7-16-8-10-17(11-9-16)15(2)18-3/h8-11,15,18H,4,6,12-14H2,1-3H3.
What are the key properties of 1-[4-[3-(3-ethoxypropoxy)prop-1-ynyl]phenyl]-N-methylethanamine?
1-[4-[3-(3-ethoxypropoxy)prop-1-ynyl]phenyl]-N-methylethanamine has a molecular weight of 275.39 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-ethoxypropoxy)prop-1-ynyl]phenyl]-N-methylethanamine is sourced from PubChem (CID 135173952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).