1-(4-propoxyphenyl)-N-prop-2-ynylethane-1,2-diamine

C14H20N2O — CID 65380164

IUPAC1-(4-propoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
SMILESC#CCNC(CN)c1ccc(OCCC)cc1
InChIInChI=1S/C14H20N2O/c1-3-9-16-14(11-15)12-5-7-13(8-6-12)17-10-4-2/h1,5-8,14,16H,4,9-11,15H2,2H3
InChIKeyBFSHOPGXGNTTTJ-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.70
Rot. Bonds7

About 1-(4-propoxyphenyl)-N-prop-2-ynylethane-1,2-diamine

1-(4-propoxyphenyl)-N-prop-2-ynylethane-1,2-diamine (PubChem CID 65380164) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-(4-propoxyphenyl)-N-prop-2-ynylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-propoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
PubChem CID65380164
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1-(4-propoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
SMILESC#CCNC(CN)c1ccc(OCCC)cc1
InChIInChI=1S/C14H20N2O/c1-3-9-16-14(11-15)12-5-7-13(8-6-12)17-10-4-2/h1,5-8,14,16H,4,9-11,15H2,2H3
InChIKeyBFSHOPGXGNTTTJ-UHFFFAOYSA-N
XLogP1.70
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-propoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
CID 65380972
N-[1-(4-ethoxyphenyl)-2-methoxyethyl]prop-2-yn-1-amine
CID 122134000
(1R)-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 66516534
N-(4-chlorophenyl)-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 65385961
1-(4-cyclopropylphenyl)-N-prop-2-ynylethane-1,2-diamine
CID 79984796
1-(4-propoxyphenyl)-N-propylbutan-1-amine
CID 55120619
1-(4-propoxyphenyl)propan-1-amine
CID 16783118
1-(3-methoxyphenyl)-N-prop-2-ynylethane-1,2-diamine
CID 65381566
1-(4-propoxyphenyl)prop-2-yn-1-ol
CID 18175407
N-ethyl-1-(4-propoxyphenyl)pentan-1-amine
CID 79405246
N'-methyl-2-(4-propoxyphenyl)propane-1,3-diamine
CID 20546440
N-(3-bromophenyl)-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 65379159

Frequently Asked Questions

What is the IUPAC name of 1-(4-propoxyphenyl)-N-prop-2-ynylethane-1,2-diamine?
The IUPAC name of 1-(4-propoxyphenyl)-N-prop-2-ynylethane-1,2-diamine (CID 65380164) is 1-(4-propoxyphenyl)-N-prop-2-ynylethane-1,2-diamine.
What is the SMILES notation for 1-(4-propoxyphenyl)-N-prop-2-ynylethane-1,2-diamine?
The canonical SMILES for 1-(4-propoxyphenyl)-N-prop-2-ynylethane-1,2-diamine is C#CCNC(CN)c1ccc(OCCC)cc1.
What is the InChIKey of 1-(4-propoxyphenyl)-N-prop-2-ynylethane-1,2-diamine?
The InChIKey is BFSHOPGXGNTTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-3-9-16-14(11-15)12-5-7-13(8-6-12)17-10-4-2/h1,5-8,14,16H,4,9-11,15H2,2H3.
What are the key properties of 1-(4-propoxyphenyl)-N-prop-2-ynylethane-1,2-diamine?
1-(4-propoxyphenyl)-N-prop-2-ynylethane-1,2-diamine has a molecular weight of 232.33 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propoxyphenyl)-N-prop-2-ynylethane-1,2-diamine is sourced from PubChem (CID 65380164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).