4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane

C16H23NO2 — CID 164543959

IUPAC4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane
SMILESC/C=C\C(=C/C)c1cc(CN)ccc1C(=O)O.CC
InChIInChI=1S/C14H17NO2.C2H6/c1-3-5-11(4-2)13-8-10(9-15)6-7-12(13)14(16)17;1-2/h3-8H,9,15H2,1-2H3,(H,16,17);1-2H3/b5-3-,11-4+;
InChIKeyRPUVCRRXJGPHQR-GTESLYOUSA-N
MW261.36 g/mol
LogP3.85
Rot. Bonds4

About 4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane

4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane (PubChem CID 164543959) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane.

Molecular Properties

Compound Name4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane
PubChem CID164543959
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane
SMILESC/C=C\C(=C/C)c1cc(CN)ccc1C(=O)O.CC
InChIInChI=1S/C14H17NO2.C2H6/c1-3-5-11(4-2)13-8-10(9-15)6-7-12(13)14(16)17;1-2/h3-8H,9,15H2,1-2H3,(H,16,17);1-2H3/b5-3-,11-4+;
InChIKeyRPUVCRRXJGPHQR-GTESLYOUSA-N
XLogP3.85
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane with MolForge

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Related Compounds

4-(aminomethyl)phthalic acid;hydrochloride
CID 138040223
5-(aminomethyl)-2-(difluoromethyl)benzoic acid
CID 123850880
5-(aminomethyl)-2-(hydroxymethyl)benzoic acid
CID 123783909
5-(aminomethyl)-2-iodobenzoic acid;hydrochloride
CID 70281488
5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid
CID 67786096
4-(aminomethyl)-2-(methoxymethyl)benzoic acid;prop-2-enyl formate
CID 178007357
4-[3-(aminomethyl)phenyl]but-2-enoic acid
CID 174653226
4-(5-(18F)fluoropentyl)phthalic acid
CID 71765931
4-[2-[2-(3,4-dicarboxyphenyl)acetyl]oxy-2-oxoethyl]phthalic acid
CID 162070629
5-(3-bromo-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134641855
1-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 118871370
diethyl 2-[4-(aminomethyl)-2-fluorophenyl]propanedioate
CID 174468628

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane?
The IUPAC name of 4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane (CID 164543959) is 4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane.
What is the SMILES notation for 4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane?
The canonical SMILES for 4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane is C/C=C\C(=C/C)c1cc(CN)ccc1C(=O)O.CC.
What is the InChIKey of 4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane?
The InChIKey is RPUVCRRXJGPHQR-GTESLYOUSA-N. The full InChI is InChI=1S/C14H17NO2.C2H6/c1-3-5-11(4-2)13-8-10(9-15)6-7-12(13)14(16)17;1-2/h3-8H,9,15H2,1-2H3,(H,16,17);1-2H3/b5-3-,11-4+;.
What are the key properties of 4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane?
4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane has a molecular weight of 261.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoic acid;ethane is sourced from PubChem (CID 164543959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).