(E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine

C17H27NO — CID 103092555

IUPAC(E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine
SMILESCCCCCOc1ccc(/C=C/C(C)NCC)cc1
InChIInChI=1S/C17H27NO/c1-4-6-7-14-19-17-12-10-16(11-13-17)9-8-15(3)18-5-2/h8-13,15,18H,4-7,14H2,1-3H3/b9-8+
InChIKeyBRUIPWJXDNHNTO-CMDGGOBGSA-N
MW261.41 g/mol
LogP4.27
Rot. Bonds9

About (E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine

(E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine (PubChem CID 103092555) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine.

Molecular Properties

Compound Name(E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine
PubChem CID103092555
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name(E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine
SMILESCCCCCOc1ccc(/C=C/C(C)NCC)cc1
InChIInChI=1S/C17H27NO/c1-4-6-7-14-19-17-12-10-16(11-13-17)9-8-15(3)18-5-2/h8-13,15,18H,4-7,14H2,1-3H3/b9-8+
InChIKeyBRUIPWJXDNHNTO-CMDGGOBGSA-N
XLogP4.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
(E)-4-(4-chlorophenyl)-N-ethylbut-3-en-2-amine
CID 103092390
N-ethyl-1-(4-hexoxyphenyl)ethanamine
CID 43279274
3-(4-butoxyphenyl)-N-ethylprop-2-en-1-amine
CID 79348223
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
(E,2R,3S)-2-(methylamino)-5-(4-pentoxyphenyl)pent-4-ene-1,3-diol
CID 59561748
1,4-dipentoxybenzene
CID 18314717
3-(4-hexoxyphenyl)-N-methylprop-2-en-1-amine
CID 169474720
4-icosoxybenzaldehyde
CID 23127488
1-hexoxy-4-[(E)-pent-1-enyl]benzene
CID 173201966
N-ethyl-1-(4-heptoxyphenyl)propan-2-amine
CID 115494863
(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine?
The IUPAC name of (E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine (CID 103092555) is (E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine.
What is the SMILES notation for (E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine?
The canonical SMILES for (E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine is CCCCCOc1ccc(/C=C/C(C)NCC)cc1.
What is the InChIKey of (E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine?
The InChIKey is BRUIPWJXDNHNTO-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H27NO/c1-4-6-7-14-19-17-12-10-16(11-13-17)9-8-15(3)18-5-2/h8-13,15,18H,4-7,14H2,1-3H3/b9-8+.
What are the key properties of (E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine?
(E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine has a molecular weight of 261.41 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-4-(4-pentoxyphenyl)but-3-en-2-amine is sourced from PubChem (CID 103092555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).