(Z)-3-(2-methyl-5-prop-2-ynoxyphenyl)-N,N-bis(prop-2-ynyl)hept-3-en-1-amine

C23H27NO — CID 174162731

IUPAC(Z)-3-(2-methyl-5-prop-2-ynoxyphenyl)-N,N-bis(prop-2-ynyl)hept-3-en-1-amine
SMILESC#CCOc1ccc(C)c(/C(=C\CCC)CCN(CC#C)CC#C)c1
InChIInChI=1S/C23H27NO/c1-6-10-11-21(14-17-24(15-7-2)16-8-3)23-19-22(25-18-9-4)13-12-20(23)5/h2-4,11-13,19H,6,10,14-18H2,1,5H3/b21-11-
InChIKeyFOLUIIRYCCOXTP-NHDPSOOVSA-N
MW333.48 g/mol
LogP4.15
Rot. Bonds10

About (Z)-3-(2-methyl-5-prop-2-ynoxyphenyl)-N,N-bis(prop-2-ynyl)hept-3-en-1-amine

(Z)-3-(2-methyl-5-prop-2-ynoxyphenyl)-N,N-bis(prop-2-ynyl)hept-3-en-1-amine (PubChem CID 174162731) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is (Z)-3-(2-methyl-5-prop-2-ynoxyphenyl)-N,N-bis(prop-2-ynyl)hept-3-en-1-amine.

Molecular Properties

Compound Name(Z)-3-(2-methyl-5-prop-2-ynoxyphenyl)-N,N-bis(prop-2-ynyl)hept-3-en-1-amine
PubChem CID174162731
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name(Z)-3-(2-methyl-5-prop-2-ynoxyphenyl)-N,N-bis(prop-2-ynyl)hept-3-en-1-amine
SMILESC#CCOc1ccc(C)c(/C(=C\CCC)CCN(CC#C)CC#C)c1
InChIInChI=1S/C23H27NO/c1-6-10-11-21(14-17-24(15-7-2)16-8-3)23-19-22(25-18-9-4)13-12-20(23)5/h2-4,11-13,19H,6,10,14-18H2,1,5H3/b21-11-
InChIKeyFOLUIIRYCCOXTP-NHDPSOOVSA-N
XLogP4.15
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
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 (Z)-3-(2-methyl-5-prop-2-ynoxyphenyl)-N,N-bis(prop-2-ynyl)hept-3-en-1-amine?
The IUPAC name of (Z)-3-(2-methyl-5-prop-2-ynoxyphenyl)-N,N-bis(prop-2-ynyl)hept-3-en-1-amine (CID 174162731) is (Z)-3-(2-methyl-5-prop-2-ynoxyphenyl)-N,N-bis(prop-2-ynyl)hept-3-en-1-amine.
What is the SMILES notation for (Z)-3-(2-methyl-5-prop-2-ynoxyphenyl)-N,N-bis(prop-2-ynyl)hept-3-en-1-amine?
The canonical SMILES for (Z)-3-(2-methyl-5-prop-2-ynoxyphenyl)-N,N-bis(prop-2-ynyl)hept-3-en-1-amine is C#CCOc1ccc(C)c(/C(=C\CCC)CCN(CC#C)CC#C)c1.
What is the InChIKey of (Z)-3-(2-methyl-5-prop-2-ynoxyphenyl)-N,N-bis(prop-2-ynyl)hept-3-en-1-amine?
The InChIKey is FOLUIIRYCCOXTP-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H27NO/c1-6-10-11-21(14-17-24(15-7-2)16-8-3)23-19-22(25-18-9-4)13-12-20(23)5/h2-4,11-13,19H,6,10,14-18H2,1,5H3/b21-11-.
What are the key properties of (Z)-3-(2-methyl-5-prop-2-ynoxyphenyl)-N,N-bis(prop-2-ynyl)hept-3-en-1-amine?
(Z)-3-(2-methyl-5-prop-2-ynoxyphenyl)-N,N-bis(prop-2-ynyl)hept-3-en-1-amine has a molecular weight of 333.48 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-methyl-5-prop-2-ynoxyphenyl)-N,N-bis(prop-2-ynyl)hept-3-en-1-amine is sourced from PubChem (CID 174162731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).